Abstract
This chapter discusses the CO2 molecule in its ground and excited states, correlating the energy to the molecular geometry. The effect of adding or taking out an electron is illustrated, opening the way to the coordination of CO2 to metal centers. Several modes of bonding of CO2 are presented and the IR and multinuclear NMR spectroscopic data of transition metal complexes or adducts with Lewis acids and bases are commented. The reactivity of the coordinated heterocumulene is presented through several examples. The use of IR and NMR techniques for determining the molecular behavior of transition metal complexes in solution is exemplified.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Kuchitsu K (ed) (1992) Structure data of free polyatomic molecules, vol II/21, Landolt-Börnstein. Springer, Berlin, p 151
Kuchitsu K (ed) (1995) Structure data of free polyatomic molecules, vol II/23, Landolt-Börnstein. Springer, Berlin, p 146
Vučelić M, Ohrn Y, Sabin JR (1973) Ab initio calculation of the vibrational and electronic properties of carbon dioxide. J Chem Phys 59:3003–3007
Cremaschi P, Simonetta M (1974) A theoretical study of electrophilic aromatic substitution. I. The electronic structure of NO2 +. Theor Chim Acta 34:175–182
Müller JE, Jones RO, Harris J (1983) Density functional calculations for H2O, NH3, and CO2 using localized muffin-tin orbitals. J Chem Phys 79:1874–1884
Moncrieff D, Wilson S (1995) On the accuracy of the algebraic approximation in molecular electronic structure calculations: IV. An application to a polyatomic molecule: the CO2 molecule in the Hartree-Fock approximation. J Phys B At Mol Opt Phys 28:4007–4013
Nakatsuji H (1983) Cluster expansion of the wavefunction. Valence and Rydberg excitations, ionizations, and inner-valence ionization of CO2 and N2O studied by the SAC and SAC CI theories. Chem Phys 75:425–441
Gutsev GL, Bartlett RJ, Compton RN (1998) Electron affinities of CO2, OCS, and CS2. J Chem Phys 108:6756–6762
Maroulis G, Thakkar AJ (1990) Polarizabilities and hyperpolarizabilities of carbon dioxide. J Chem Phys 93:4164–4171
Buckingham AD, Disch RL, Dunmur DA (1968) Quadrupole moments of some simple molecules. J Am Chem Soc 90:3104–3107
Lobue JM, Rice JK, Novick SE (1984) Qualitative structure of (CO2)2 and (OCS)2. Chem Phys Lett 112:376–380
Rossi AR, Jordan KD (1979) Comment on the structure and stability of (CO2)2 −. J Chem Phys 70:4442–4444
Johnson MA, Alexander ML, Lineberger WC (1984) Photodestruction cross sections for mass-selected ion clusters: (CO2) n +. Chem Phys Lett 112:285–290
Bowen KH, Liesegang GW, Sanders RA, Herschbach DR (1983) Electron attachment to molecular clusters by collisional charge transfer. J Phys Chem 87:557–565
Allian CJ, Gelius U, Allison DA, Johansson G, Siegbahn H, Siegbahn K (1972) ESCA studies of CO2, CS2 and COS. J Electron Spectrosc Relat Phenom 1:131–151
Turner DW (1968) Molecular photoelectron spectroscopy. In: Hill HAO, Day P (eds) Physical methods in advanced inorganic chemistry. Interscience, London
Turner DW, May DP (1967) Frank-Condon factors in ionization: experimental measurements using molecular photoelectron spectroscopy. J Chem Phys 46:1156–1160
Walsh AD (1953) The electronic orbitals, shapes, and spectra of polyatomic molecules. Part II. Non-hydride AB2 and BAC molecules. J Chem Soc 75(9):2266–2288
Spielfieldel A, Feautrier N, Cossart-Magos C, Werner H-J, Botschwina P (1992) Bent valence states of CO2. J Chem Phys 97:8382–8388
Cossart-Magos C, Launay F, Parkin JE (1992) High resolution absorption spectrum of CO2 between 1750 and 2000 Å. 1. Rotational analysis of nine perpendicular-type bands assigned to a new bent-linear electronic transition. Mol Phys 75:835–856
Dixon RN (1963) The carbon monoxide flame bands. Proc R Soc Lond A 275:431–446
Cossart-Magos C, Launay F, Parkin JE (2005) High resolution absorption spectrum of CO2 between 1750 and 2000 Å. 2. Rotational analysis of two parallel-type bands assigned to the lowest electronic transition \( {1}^3{\mathrm{B}}_2\leftarrow {\mathrm{X}}^1{\Sigma}_{\mathrm{g}}^{+} \). Mol Phys 103:629–641
Mohammed HH, Fournier J, Deson J, Vermeil C (1980) Matrix isolation study of the CO2 lowest triplet state. Chem Phys Lett 73:315–318
Winter NW, Bender CF, Goddard WA III (1973) Theoretical assignments of the low-lying electronic states of carbon dioxide. Chem Phys Lett 20:489–492
Matoušek I, Fojtík A, Zahradník R (1975) A semiempirical molecular orbital study of radicals and radical ions derived from carbon oxides. Collect Czech Chem Commun 40:1679–1685
Pacansky J, Wahlgren U, Bagus PS (1975) SCF ab initio ground state energy surface for CO2 and \( {\mathrm{CO}}_2^{-} \). J Chem Phys 62:2740–2744
England WB, Rosemberg BJ, Fortune PJ, Wahl AC (1976) Ab initio vertical spectra and linear bent correlation diagrams for the valence states of CO2 and its singly charged ions. J Chem Phys 65:684–691
England WB (1981) Accurate ab initio SCF energy curves for the lowest electronic states of \( {\mathrm{CO}}_2/{\mathrm{CO}}_2^{-} \). Chem Phys Lett 78:607–613
Sommerfeld T, Meyer H-D, Cederbaum LS (2004) Potential energy surface of \( {\mathrm{CO}}_2^{-} \) anion. Phys Chem Chem Phys 6:42–45
Villamena FA, Locigno EJ, Rockenbauer A, Hadad CM, Zweier JL (2006) Theoretical and experimental studies of the spin trapping of inorganic radicals by 5,5-dimethyl-1-pyrroline N-oxide (DMPO).1. Carbon dioxide radical anion. J Phys Chem 110:13253–13258
Feller D, Dixon DA, Francisco JS (2003) Coupled cluster theory determination of the heats of formation of combustion-related compounds: CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH. J Phys Chem 107:1604–1617
Dixon DA, Feller D, Francisco JS (2003) Molecular structure, vibrational frequencies, and energetics of the HCO, HOCO and HCO2 anions. J Phys Chem A 107:186–190
Paulson JF (1970) Some negative-ion reactions with CO2. J Chem Phys 52:963–964
Cooper CD, Compton RN (1972) Metastable anions of CO2. Chem Phys Lett 14:29–32
Cooper CD, Compton RN (1973) Electron attachment to cyclic anhydrides and related compounds. J Chem Phys 59:3550–3565
Compton RN, Reinhardt PW, Cooper CD (1975) Collisional ionization of Na, K, and Cs by CO2, COS, and CS2: molecular electron affinities. J Chem Phys 63:3821–3827
Boness MJW, Schulz GJ (1974) Vibrational excitation in CO2 via the 3.8-eV resonance. Phys Rev A 9:1969–1979
Ovenall DW, Whiffen DH (1961) Electron spin resonance and structure of the \( {\mathrm{CO}}_2^{-} \) radical anion. Mol Phys 4:135–144
Chantry GW, Whiffen DH (1962) Electronic absorption spectra of \( {\mathrm{CO}}_2^{-} \) trapped in γ-irradiated crystalline sodium formate. Mol Phys 5:189–194
Hartman KO, Hisatsune IC (1966) Infrared spectrum of carbon dioxide anion radical. J Chem Phys 44:1913–1918
Hisatsune IC, Adl T, Beahm EC, Kempf RJ (1970) Matrix isolation and decay kinetics of carbon dioxide and carbonate anion free radicals. J Phys Chem 74:3225–3231
Callens F, Matthys P, Boesman E (1989) Paramagnetic resonance spectrum of \( {\mathrm{CO}}_2^{-} \) trapped in KCl. J Phys Chem Solids 50:377–381
Rudko VV, Vorona JP, Baran NP, Ishchenko SS, Zatovsky IV, Chumakova LS (2010) The mechanism of \( {\mathrm{CO}}_2^{-} \) radical formation in biological and synthetic apatites. Health Phys 98:322–326
Vestad TA, Gustafsson H, Lund A, Hole EO, Sagstuen E (2004) Radiation-induced radicals in lithium formate monohydrate (LiHCO2 .H2O). EPR and ENDOR studies of X-irradiated crystal and polycrystalline samples. Phys Chem Chem Phys 6:3017–3022
Symons MCR, West DX, Wilkinson JG (1976) Radiation damage in thallous formate and acetate: charge transfer from thallous ions. Int J Radiat Phys Chem 8:375–379
Jacox ME, Milligan DE (1974) Vibrational spectrum of CO2 − in an argon matrix. Chem Phys Lett 28:163–168
Kafafi ZH, Hauge RH, Billups WE, Margrave JL (1983) Carbon dioxide activation by lithium metal. 1. Infrared spectra of \( {\mathrm{Li}}^{+}{\mathrm{CO}}_2^{-} \), \( {\mathrm{Li}}^{+}{\mathrm{C}}_2{\mathrm{O}}_4^{-} \) and \( {\mathrm{Li}}_2^{2+}{\mathrm{CO}}_2^{2-} \) in inert gas matrices. J Am Chem Soc 105:3886–3893
Manceron L, Loutellier A, Perchard JP (1985) Reduction of carbon dioxide to oxalate by lithium atoms: a matrix isolation study of the intermediate steps. J Mol Struct 129:115–124
Kafafi ZH, Hauge RH, Billups WE, Margrave JL (1984) Carbon dioxide activation by alkali metals. 2. Infrared spectra of \( {\mathrm{M}}^{+}{\mathrm{CO}}_2^{-} \) and \( {\mathrm{M}}_2^{2+}{\mathrm{CO}}_2^{2-} \) in argon and nitrogen matrices. Inorg Chem 23:177–183
Bencivenni L, D’Alesssio L, Raimondo F, Pelino M (1986) Vibrational spectra and structure of M(CO2) and M2(CO2)2 molecules. Inorg Chim Acta 121:161–166
Jordan KD (1984) Theoretical investigation of lithium and sodium complexes with CO2. J Phys Chem 88:2459–2465
Borel JP, Faes F, Pittel A (1981) Electron paramagnetic resonance of Li-CO2 complexes in a CO2 matrix at 77 K. J Chem Phys 74:2120–2123
Jacox ME, Thompson WE (1989) The vibrational spectra of molecular ions in solid neon. I. \( {\mathrm{CO}}_2^{+} \) and \( {\mathrm{CO}}_2^{-} \). J Chem Phys 91:1410–1416
Cook RJ, Whiffen DH (1967) Endor measurements in X-irradiated sodium formate. J Phys Chem 71:93–97
Atkins PW, Keen N, Symons MCR (1962) Oxides and oxyions of the non-metals. Part II. \( {\mathrm{CO}}_2^{-} \) and NO2. J Chem Soc: 2873–2880
Dalal NS, McDowell CA, Park JM (1975) EPR and ENDOR studies of \( {\mathrm{CO}}_2^{-} \) centers in x- and uv-irradiated single crystals of sodium formate. J Chem Phys 63:1856–1862
Bentley J, Carmichael I (1985) Electron spin properties of complexes formed by Li or Na with CO2. J Phys Chem 89:4040–4042
Knight LB Jr, Hill D, Berry K, Babb R, Feller D (1996) Electron spin resonance rare gas matrix studies of \( {}^{12}\mathrm{C}{\mathrm{O}}_2^{-} \), \( {}^{13}\mathrm{C}{\mathrm{O}}_2^{-} \), and \( {\mathrm{C}}^{17}{\mathrm{O}}_2^{-} \): comparison with ab initio calculations. J Chem Phys 105:5672–5686
Jacox ME, Thompson WE (1999) The vibrational spectra of \( {\mathrm{CO}}_2^{+} \), \( {\left({\mathrm{CO}}_2\right)}_2^{+} \), \( {\mathrm{CO}}_2^{-} \) and \( {\left({\mathrm{CO}}_2\right)}_2^{-} \) trapped in solid neon. J Chem Phys 110:4487–4496
Zhou M, Andrews L (1999) Infrared spectra of the \( {\mathrm{CO}}_2^{-} \) and \( {\mathrm{C}}_2{\mathrm{O}}_4^{-} \) anions in solid argon. J Chem Phys 110:2414–2422
Freund HJ, Roberts MW (1996) Surface chemistry of carbon dioxide. Surf Sci Rep 25:225–273
Inoue T, Fujishima A, Konishi S, Honda K (1979) Photoelectrocatalytic reduction of carbon dioxide in aqueous suspensions of semiconductor powders. Nature 277:637–638
Chiesa M, Giamello E (2007) Carbon dioxide activation by surface excess electrons: an EPR study of the \( {\mathrm{CO}}_2^{-} \) radical ion adsorbed on the surface of MgO. Chem Eur J 13:1261–1267
Farkas AP, Solymosi F (2009) Activation and reaction of CO2 on a K-promoted Au(111) surface. J Phys Chem C 113:19930–19936
Thampi KR, Kiwi J, Gratzel M (1987) Methanation and photo-methanation of carbon dioxide at room temperature and atmospheric pressure. Nature 327:506–508
Ikeue K, Yamashita H, Anpo M, Takewaki T (2001) Photocatalytic reduction of CO2 with H2O on Ti−β zeolite photocatalysts: effect of the hydrophobic and hydrophilic properties. J Phys Chem B 105:8350–8355
Hwang JS, Chang JS, Psrk SE, Ikeue K, Anpo M (2005) Photoreduction of carbon dioxide on surface functionalized nanoporous catalysts. Top Catal 35:311–319
Saladin F, Alxneit I (1997) Temperature dependence of the photochemical reduction of CO2 in the presence of H2O at the solid/gas interface of TiO2. J Chem Soc Faraday Trans 93: 4159–4163
He H, Zapol P, Curtiss LA (2010) A theoretical study of CO2 anions on anatase (101) surface. J Phys Chem C 114:21474–21481
Preda G, Pacchioni G, Chiesa M, Giamello E (2008) Formation of \( {\mathrm{CO}}_2^{-} \) radical anion from CO2 adsorption on an electron-rich MgO surface: a combined ab initio and pulse EPR study. J Phys Chem C 112:19568–19576
Wardman P (1989) Reduction potentials of one-electron couples involving free radicals in aqueous solutions. J Phys Chem Ref Data 18:1637–1756
Von Sonntag C (1987) The chemical basis of radiation biology. Taylor and Francis, London
Flyunt R, Schuchmann MN, von Sonntag C (2001) A common carbanion intermediate in the recombination and proton-catalysed disproportionation of the carboxyl radical anion CO2, in aqueous solution. Chem Eur J 7:796–799
Herzberg G (1966) Molecular spectra and molecular structure.III. Electronic spectra and electronic structure of polyatomic molecules. Van Nostrand-Reinhold, New York
Johnson MA, Rostas J (1995) Vibronic structure of the CO2 + ion: reinvestigation of the antisymmetric stretch vibration in the X, Ã, and B states. Mol Phys 85:839–868
Gauyacq D, Larcher C, Rostas J (1979) The emission spectrum of the \( {\mathrm{CO}}_2^{+} \) ion: rovibronic analysis of the à 2Πu - X 2Πg band system. Can J Phys 57:1634–1649
Gauyacq D, Horani M, Leach S, Rostas J (1975) The emission spectrum of the \( {\mathrm{CO}}_2^{+} \) ion: \( {B}^2{\Sigma}_{\mathrm{u}}^{+}-{X}^2{\Pi}_{\mathrm{g}} \) band system. Can J Phys 53:2040–2059
Cossart-Magos C, Jungen M, Launay F (1987) High resolution absorption spectrum of CO2 between 10 and 14 eV. Assignment of nf Rydberg series leading to a new value of the first ionization potential. Mol Phys 61:1077–1117
Horsley JA, Fink WH (1969) Study of the electronic structure of the ions \( {\mathrm{CO}}_2^{+} \) and N2O+ by the LCAO-MO-SCF method. J Phys B At Mol Phys 2(12):1261–1270
Carsky P, Kuhn J, Zahradnik R (1975) Semiempirical all-valence-electron MO calculations on the electronic spectra of linear radicals with degenerate ground states. J Mol Spectrosc 55:120–130
Grimm FA, Larsson M (1984) A theoretical investigation on the low lying electronic states of \( {\mathrm{CO}}_2^{+} \) in both linear and bent configurations. Phys Scr 29:337–343
Chambaud G, Gabriel W, Rosmus P, Rostas J (1992) Ro-vibronic states in the electronic ground state of \( {\mathrm{CO}}_2^{+} \) (X2Πg). J Phys Chem 96:3285–3293
Gellene GI (1998) \( {\mathrm{CO}}_2^{+} \): a difficult molecule for electron correlation. Chem Phys Lett 287:315–319
Siegmann B, Werner U, Lutz HO, Mann R (2002) Complete coulomb fragmentation of CO2 in collisions with 5.9 MeV u−1 Xe18+ and Xe43+. J Phys B At Mol Opt Phys 35:3755–3766
Aresta M, Nobile CF, Albano VG, Forni E, Manassero M (1975) New nickel-carbon dioxide complex: synthesis, properties, and crystallographic characterization of (carbon dioxide)bis(tricyclohexylphosphine)nickel. J Chem Soc Chem Commun 15:636–637
Kégl T, Ponec R, Kollar L (2011) Theoretical insights into the nature of nickel–carbon dioxide interactions in Ni(PH3)2(η2-CO2). J Phys Chem C 115:12463–12473
Contreras L, Paneque M, Sellin M, Carmona E, Perez PJ, Gutierrez-Puebla E, Monge A, Ruiz C (2005) Novel carbon dioxide and carbonyl carbonate complexes of molybdenum. The X-ray structures of trans-[Mo(CO2)2{HN(CH2CH2PMe2)2}(PMe3)] and [Mo3(μ2-CO3)(μ2-O)2(O)2(CO)2(H2O)(PMe3)6] · H2O. New J Chem 29:109–115
Bristow GS, Hitchcock PB, Lappert DM (1981) A novel carbon dioxide complex: synthesis and crystal structure of [Nb(η-C5H4Me)2(CH2SiMe3)(η2-CO2)]. J Chem Soc Chem Commun 21:1145–1146
Gibson DH (1996) The organometallic chemistry of carbon dioxide. Chem Rev 96:2063–2095
Yin X, Moss JR (1999) Recent developments in the activation of carbon dioxide by metal complexes. Coord Chem Rev 181:27–59
Gibson DH (1999) Carbon dioxide coordination chemistry: metal complexes and surface-bound species. What relationships? Coord Chem Rev 185–186:335–355
Gambarotta S, Arena F, Floriani C, Zanazzi PF (1982) Carbon dioxide fixation: bifunctional complexes containing acidic and basic sites working as reversible carriers. J Am Chem Soc 104:5082–5092
Fujita E, Creutz C, Sutin N, Brunschwig BS (1993) Carbon dioxide activation by cobalt macrocycles: evidence of hydrogen bonding between bound CO2 and the macrocycle in solution. Inorg Chem 32:2657–2662
Beley M, Collin JP, Ruppert R, Sauvage JP (1986) Electrocatalytic reduction of carbon dioxide by nickel cyclam2+ in water: study of the factors affecting the efficiency and the selectivity of the process. J Am Chem Soc 108:7461–7467
Collin JP, Sauvage JP (1986) Electrochemical reduction of carbon dioxide mediated by molecular catalysts. Coord Chem Rev 1993:245–268
Stephan DW, Erker G (2010) Frustrated Lewis pairs. Angew Chem Int Ed 49:46–76
Appelt C, Westenberg H, Bertini F, Ehlers AW, Slootweg JC, Lammertsma K, Uhl W (2011) Geminal phosphorous/aluminum-based frustrated Lewis pairs: C-H versus C≡C activation and CO2 fixation. Angew Chem Int Ed 50:3925–3928
Zevaco T, Dinjus E (2010) Main group element- and transition metal-promoted carboxylations of organic substrates (alkanes, alkenes, alkynes, aromatics, and others). In: Aresta M (ed) Carbon dioxide as chemical feedstock. Wiley, Weinheim
Haruki E (1982) Organic synthesis with carbon dioxide. In: Inoue S, Yamazaki N (eds) Organic and bioorganic chemistry of carbon dioxide. Halsted, New York
Takay I, Yamamoto A (1982) Organometallic reactions of carbon dioxide. In: Inoue S, Yamazaki N (eds) Organic and bioorganic chemistry of carbon dioxide. Halsted, New York
Bertini I, Luchinat C (1994) The reaction pathway of zinc enzymes and related biological catalysts. In: Bertini I, Gray HB, Lippard SJ, Valentine JS (eds) Bioinorganic chemistry. University Science, Mill Valley
Calabrese JC, Herskovitz T, Kinney JB (1983) Carbon dioxide coordination chemistry. 5. Preparation and structure of Rh(η1-CO2)(Cl)(diars)2. J Am Chem Soc 1983:5914–5915
Harlow RL, Kinney JB, Herskovitz T (1980) Carbon dioxide co-ordination chemistry: preparation and X-ray crystal structure of the methoxycarbonyl complex [IrCl(CO2Me)-(Me2PCH2CH2PMe2)2]FSO3 from a CO2 adduct. J Chem Soc Chem Commun 17:813–814
Aresta M, Nobile CF (1977) Carbon dioxide-transition metal complexes.III. Rh(I)-CO2 complexes. Inorg Chim Acta 24:L49–L50
Tanaka K, Ooyama D (2002) Multi-electron reduction of CO2 via Ru-CO2, -C(O)OH, -CO, -CHO, and -CH2OH species. Coord Chem Rev 226:211–218
Castro-Rodriguez I, Nakai H, Zakharov LN, Rheingold AL, Meyer K (2004) A linear, O-coordinated η1-CO2 bound to uranium. Science 305:1757–1759
Lam OP, Anthon C, Meyer K (2009) Influence of steric pressure on the activation of carbon dioxide and related small molecules by uranium coordination complexes. Dalton Trans 44:9677–9691
Lee CH, Laitar DS, Mueller P, Sadighi JP (2007) Generation of a doubly bridging CO2 ligand and deoxygenation of CO2 by an (NHC)Ni(0) complex. J Am Chem Soc 129:13802–13803
Hou XJ, He P, Li H, Wang X (2013) Understanding the adsorption mechanism of C2H2, CO2, and CH4 in metal-organic frameworks with coordinatively unsaturated metal sites. J Phys Chem C 117:2824–2834
Dietzel PDC, Johnsen RE, Fjellväg H, Bordiga S, Groppo E, Chavan S, Blom R (2008) Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal–organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction. J Chem Soc Chem Commun 41:5125–5127
Chang CC, Liao MC, Chang TH, Peng SM, Lee GH (2005) Aluminum-magnesium complexes with linear bridging carbon dioxide. Angew Chem Int Ed 44:7418–7420
Green S, Schor H, Siegbahn P, Thaddeus P (1976) Theoretical investigation of protonated carbon dioxide. Chem Phys 17:479–485
Seeger U, Seeger R, Pople JA, Schleyer Pvon R (1978) Isomeric structures of protonated carbon dioxide. Chem Phys Lett 55:399–403
Scarlett M, Taylor PR (1986) Protonation of CO2, COS, CS2. Proton affinities and the structure of protonated species. Chem Phys 101:17–26
Hartz N, Rasul G, Olah GA (1993) Role of oxonium, sulfonium, and carboxonium dications in superacid-catalyzed reactions. J Am Chem Soc 115:1277–1285
Gronert S, Keeffe JR (2007) The protonation of allene and some heteroallenes, a computational study. J Org Chem 72:6343–6352
Traeger JC, Kompe BM (1991) Determination of the proton affinity of carbon dioxide by photoionization mass spectrometry. J Mass Spectrom Org Mass Spectrom 26:209–214
Bohme DK, Mackay GI, Schiff HI (1980) Determination of proton affinities from the kinetics of proton transfer reactions. The proton affinities of O2, H2, Kr, O, N2, Xe, CO2, CH4, N2O, and CO. J Chem Phys 73:4976–4986
Lias SG, Liebman JF, Levin RD (1984) Evaluated gas phase basicities and proton affinities of molecules. J Phys Chem Ref Data 13:695–808
Hunter EP, Lias SG (1998) Evaluated gas phase basicities and proton affinities of molecules: an update. J Phys Chem Ref Data 27:413–656
Hayhurst AN, Taylor SG (2001) The proton affinities of CO and CO2 and the first hydration energy of gaseous H3O+ from mass spectrometric investigations of ions in rich flames of C2H2. Phys Chem Chem Phys 3:4359–4370
Taddeus P, Guélin M, Linke RA (1981) Three new “nonterrestrial molecules”. Astrophys J 246:L41–L45
Burt JA, Dunn JL, Mc Ewan MJ, Sutton MM, Roche AE, Schiff HI (1970) Some ion-molecule reactions of H3 + and the proton affinity of H2. J Chem Phys 52:6062–6075
Adams NG, Smith D, Tichy M, Javahery J, Twiddy ND, Ferguson EE (1989) An absolute proton affinity scale in the 130–140 kcal mol−1 range. J Chem Phys 91:4037–4042
Bogey M, Demuynek C, Destombes JL, Krupnov A (1988) Molecular structure of HOCO+. J Mol Struct 190:465–474
Hammami K, Jaidane N, Lakhdar ZB, Spielfeldel A, Feautrier N (2004) New ab initio potential energy surface for the (HOCO+-He) van der Waals complex. J Chem Phys 121:1325–1330
Sodupe M, Branchadell V, Rosi M, Bauschlicher CW (1997) Theoretical study of M+-CO2 and OM+CO systems for first transition row metal atoms. J Phys Chem 101:7854–7859
Walker NR, Walters RS, Duncan MA (2004) Infrared photodissociation spectroscopy of V+(CO2)n and V+(CO2)nAr complexes. J Chem Phys 120:10037–10045
Gregoire G, Duncan MA (2002) Infrared spectroscopy to probe structure and growth dynamics in Fe+-(CO2)n clusters. J Chem Phys 117:2120–2130
Griffin JB, Armentrout PB (1997) Guided ion beam studies of the reactions of Fen + (n = 1–18) with CO2: iron cluster oxide bond energies. J Chem Phys 107:5345–5355
Tjelta BL, Walter D, Armentrout PB (2001) Determination of weak Fe+–L bond energies (L=Ar, Kr, Xe, N2, and CO2) by ligand exchange reactions and collision-induced dissociation. Int J Mass Spectrom 204:7–21
Walker NR, Walters RS, Grieves GA, Duncan MA (2004) Growth dynamics and intracluster reactions in Ni+(CO2)n complexes via infrared spectroscopy. J Chem Phys 121:10498–10507
Herman J, Foutch JD, Davico GE (2007) Gas-phase reactivity of selected transition metal cations with CO and CO2 and the formation of metal dications using a sputter ion source. J Phys Chem A 111:2461–2468
Koyanagi GK, Bohme DK (2006) Gas-phase reactions of carbon dioxide with atomic transition-metal and main-group cations: room-temperature kinetics and periodicities in reactivity. J Phys Chem A 110:1232–1241
Albano P, Aresta M, Manassero M (1980) Interaction of carbon dioxide with coordinatively unsaturated rhodium(I) complexes with the ligand 1,2 bis(diphenylphosphino)ethane. Inorg Chem 19(4):1069–1072
Rodgers MT, Walker B, Armentrout PB (1999) Reactions of Cu+ (1 S and 3 D) with O2, CO, CO2, N2, NO, N2O, and NO2 studied by guided ion beam mass spectrometry. Int J Mass Spectrom 182(183):99–120
Zang XG, Armentrout PB (2003) Activation of O2, CO, and CO2 by Pt+: the thermochemistry of PtO+. J Phys Chem A 107:8904–8914
Clemmer DE, Weber ME, Armentrout PB (1992) Reactions of aluminum (1+)(1S) with nitrogen dioxide, nitrous oxide, and carbon dioxide: thermochemistry of aluminum monoxide and aluminum monoxide (1+). J Phys Chem 96:10888–10893
Armentrout PB, Beauchamp JL (1980) Reactions of U+ and UO+ with O2, CO, CO2, COS, CS2 and D2O. Chem Phys 50:27–36
Hwang DY, Mebel AM (2000) Theoretical study on reforming of CO2 catalyzed with Be. Chem Phys Lett 325:639–644
Solov’ev VN, Polikarpov EV, Nemukhin AV, Sergeev GB (1999) Matrix isolation and ab initio study of the reactions of magnesium atoms and clusters with CO2, C2H4, and CO2/C2H4 mixtures: formation of cyclic complexes. J Phys Chem A 103:6721–6725
Hwang DY, Mebel AM (2000) Theoretical study on the reaction mechanism of CO2 with Mg. J Phys Chem A 104:7646–7650
Polikarpov EV, Granovsky AA, Nemukhin AV (2001) On the potential-energy surface of the Mg + CO2 (C 2v) system. Mendeleev Commun 11:150–151
Hwang DY, Mebel AM (2000) Reaction mechanism of CO2 with Ca atom: a theoretical study. Chem Phys Lett 331:526–532
Burkholder TR, Andrews L, Bartlett RJ (1993) Reaction of boron atoms with carbon dioxide: matrix and ab initio calculated infrared spectra of OBCO. J Phys Chem 97:3500–3503
Chin CH, Mebel AM, Hwang DY (2003) Theoretical study of the reaction mechanism of boron atom with carbon dioxide. Chem Phys Lett 375:670–675
Lequere AM, Xu C, Manceron L (1991) Vibrational spectra, structures, and normal-coordinate analysis of aluminum-carbon dioxide complexes isolated in solid argon. J Phys Chem 95:3031–3037
Aresta M, Quaranta E (1997) Carbon dioxide: a substitute for phosgene. ChemTech 27:32–40
Ballivet-Tkatchenko D, Dibenedetto A (2010) Synthesis of linear and cyclic carbonates. In: Aresta M (ed) Carbon dioxide as chemical feedstock. Wiley, Weinheim
Quaranta E, Aresta M (2010) The chemistry of N-CO2 bonds: synthesis of carbamic acids and their derivatives, isocyanates, and ureas. In: Aresta M (ed) Carbon dioxide as chemical feedstock. Wiley, Weinheim
Ohnishi YY, Nakao Y, Sato H, Sakaki S (2006) Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of significant acceleration by water molecule. Organometallics 25:3352–3363
Konno H, Kobayashi A, Sakamoto K, Fagalde F, Katz N, Saitoh H, Ishitani O (2000) Synthesis and properties of [Ru(tpy)(4,4′-X2bpy)H]+(tpy = 2,2′:6′,2″-terpyridine, bpy = 2,2′-bipyridine, X=H and MeO), and their reactions with CO2. Inorg Chim Acta 299:155–163
Sakaki S (1990) Transition-metal complexes of nitrogen, carbon dioxide, and similar small molecules. Ab-initio MO studies of their stereochemistry and coordinate bonding nature. In: Stereochemistry of organometallic and inorganic compounds. Stereochemical Control, Bonding Steric Rearrangements, vol 4. Elservier Amsterdam, pp 95–177
Santoro M (2010) Non-molecular carbon dioxide at high pressure. In: Boldyreva E, Dera P (eds) High-pressure crystallography: from fundamental phenomena to technological applications. Springer, Dordrecht
Schettino V, Bini R, Ceppatelli M, Ciabini L, Citroni M (2005) Chemical reactions at very high pressure. Adv Chem Phys 11:105–242
Iota V, Yoo CS, Cynn H (1999) Quartzlike carbon dioxide: an optically nonlinear extended solid at high pressures and temperatures. Science 283:1510–1513
Yoo CS, Cynn H, Gygi F, Galli G, Iota V, Nicol M, Carlson S, Häusermann D, Mailhiot C (1999) Crystal structure of carbon dioxide at high pressure: “superhard” polymeric carbon dioxide. Phys Rev Lett 83:5527–5530
Santoro M, Gorelli FA, Bini R, Ruocco G, Scandolo S, Crichton WA (2006) Amorphous silica-like carbon dioxide. Nature 441:857–860
Yota V, Yoo CS, Klepeis JH, Jenei Z, Evans W, Cynn H (2007) Six-fold coordinated carbon dioxide VI. Nat Mater 6:34–38
Datchi F, Giordano VM, Munsch P, Saitta AM (2009) Structure of carbon dioxide phase IV: breakdown of the intermediate bonding state scenario. Phys Rev Lett 103:185701
Shimanouchi T (1972) Tables of molecular vibrational frequencies, consolidated volume I. NSRDS-NBS (US) 39:1–164
van Broekhuizen FA, Groot IMN, Fraser HJ, van Dishoeck EF, Schlemmer S (2006) Infrared spectroscopy of solid CO-CO2 mixtures and layers. Astron Astrophys 451:723–731
Falk M, Miller AG (1992) Infrared spectrum of carbon dioxide in aqueous solution. Vib Spectrosc 4:105–108
Jacox ME (1990) Vibrational and electronic energy levels of polyatomic transient molecules. Supplement 1. J Phys Chem Ref Data 19:1388–1546
Kawaguchi K, Yamada C, Hirota E (1985) Diode laser spectroscopy of the \( {\mathrm{CO}}_2^{+} \) ν3 band using magnetic field modulation of the discharge plasma. J Chem Phys 82:1174–1177
Carter S, Handy NC, Rosmus P, Chambaud G (1990) A variational method for the calculation of spin-rovibronic levels of Renner-Teller triatomic molecules. Mol Phys 71:605–622
Jegat C, Fouassier M, Mascetti J (1991) Carbon dioxide coordination chemistry. 1. Vibrational study of trans-Mo(CO2)2(PMe3)4 and Fe(CO2) (PMe3)4. Inorg Chem 30:1521–1529
Jegat C, Fouassier M, Tranquille M, Mascetti J (1991) Carbon dioxide coordination chemistry. 2. Synthesis and FTIR study of Cp2Ti(CO2) (PMe3). Inorg Chem 30:1529–1536
Jegat C, Fouassier M, Tranquille M, Mascetti J, Tommasi I, Aresta M, Ingold F, Dedieu A (1993) Carbon dioxide coordination chemistry. 3. Vibrational, NMR, and theoretical studies of Ni(CO2)(PCy3)2. Inorg Chem 32:1279–1289
Rabalais JW, McDonald JM, Scherr V, McGlynn SP (1971) Electron spectroscopy of isoelectronic molecules. II. Linear triatomic groupings containing sixteen valence electrons. Chem Rev 71:73–108
Ogawa M (1971) Absorption cross sections of O2 and CO2 continua in the Schumann and Far-UV region. J Chem Phys 54:2550–2556
England WB, Ermler WC (1979) Theoretical studies of atmospheric triatomic molecules. New ab initio results for the 1Πg-1Δu vertical state ordering in CO2. J Chem Phys 70:1711–1719
Spielfeldel A, Feautrier N, Chambaud G, Rosmus P, Werner H-J (1993) The first dipole-allowed electronic transition of \( {1}^1{\Sigma}_{\mathrm{u}}^{+}-{\mathrm{X}}^1{\Sigma}_{\mathrm{g}}^{+} \) of CO2. Chem Phys Lett 216:162–166
Buenker RJ, Honigmann M, Liebermann H-P, Kimura M (2000) Theoretical study of the electronic structure of carbon dioxide: bending potential curves and generalized oscillator strengths. J Chem Phys 113:1046–1054
Wiberg KB, Wang Y-G, de Oliveira AE, Perera SA, Vaccaro PH (2005) Comparison of CIS and EOM-CCSD-calculated adiabatic excited states structures. Change in charge density on going to adiabatic excited states. J Phys Chem 109:466–477
Eiseman BJ Jr, Harris L (1932) The transmission of liquid carbon dioxide. J Am Chem Soc 54:1782–1784
Mascetti J, Tranquille M (1988) Ab initio investigation of several low-lying states of all-trans octatetraene. J Phys Chem 92:2177–2184
Okabe H (1978) Photochemistry of small molecules. Wiley, New York
Slanger TG, Black G (1978) CO2 photolysis revised. J Chem Phys 68:1844–1849
Zhu Y-F, Gordon RJ (1990) The production of O(3P) in the 157 nm photodissociation of CO2. J Chem Phys 92:2897–2901
Matsumi Y, Shafer N, Tonukura K, Kawasaki M, Huang Y-L, Gordon RJ (1991) Doppler profiles and fine structure branching ratios of O(3PJ) from photodissociation of carbon dioxide at 157 nm. J Chem Phys 95:7311–7316
Miller RL, Kable SH, Houston PL, Burak I (1992) Product distributions in the 157 nm photodissociation of CO2. J Chem Phys 96:332–338
Mahata S, Bhattacharya SK (2009) Anomalous enrichment of 17O and 13C in photodissociation products of CO2: possible role of nuclear spin. J Chem Phys 130:234312 (1–17)
Liger-Belair G, Prost R, Parmentier M, Jeandet P, Nuzillard J-M (2003) Diffusion coefficient of CO2 molecules as determined by 13C NMR in various carbonated beverages. J Agric Food Chem 51:7560–7563
Gao G, Li F, Xu L, Liu X, Yang Y (2008) CO2 coordination by inorganic polyoxoanion in water. J Am Chem Soc 130:10838–10839
Leitner W (1996) The coordination chemistry of carbon dioxide and its relevance for catalysis: a critical survey. Coord Chem Rev 153:257–284
Mastrorilli P, Moro G, Nobile CF, Latronico M (1992) Carbon dioxide-transition metal complexes. IV. New Ni(0)-CO2 complexes with chelating diphosphines: influence of P-Ni-P angle on complex stabilities. Inorg Chem Acta 192:189–193
Aresta M, Gobetto R, Quaranta E, Tommasi I (1992) A bonding-reactivity relationship for Ni(PCy3)2(CO2): a comparative solid-state-solution nuclear magnetic resonance study (31P, 13C as a diagnostic tool to determine the mode of bonding of CO2 to a metal center). Inorg Chem 21:4286–4290
Carmona E, Hughes AK, Munoz MZ, O’Hare DM, Perez PJ, Poveda ML (1991) Rotational isomerism and fluxional behavior of bis(carbon dioxide) adducts of molybdenum. J Am Chem Soc 113:9210–9218
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2015 Springer International Publishing Switzerland
About this chapter
Cite this chapter
Aresta, M., Angelini, A. (2015). The Carbon Dioxide Molecule and the Effects of Its Interaction with Electrophiles and Nucleophiles. In: Lu, XB. (eds) Carbon Dioxide and Organometallics. Topics in Organometallic Chemistry, vol 53. Springer, Cham. https://doi.org/10.1007/3418_2015_93
Download citation
DOI: https://doi.org/10.1007/3418_2015_93
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-22077-2
Online ISBN: 978-3-319-22078-9
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)