Abstract
Theoretical calculations of molecules based on quantum chemistry can afford the electronic structures of those. The electronic structure of any molecule or supermolecule based on its wavefunction is the most fundamental and important one, since that gives us the starting point of further analyses of the electronic properties, optical properties, magnetic properties, and other fundamental properties of the molecule concerned. In this chapter, several actual examples of those are to be first described prior to the detailed explanation of complicated calculation methods exhibited in Chap. 3. This plan would be useful to directly have an idea of what kind of information on molecules can actually be obtained by theoretical calculations and how they should be further expanded in each subsection.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
A. Ambrosetti, P. L. Silverstrelli, J. Phys. Chem. C 115, 3695–3702 (2011)
R.F.W. Bader, Chem. Rev. 91, 893–928 (1991)
F. Bartha, F. Bogár, A. Peeters, C. van Alsenoy, V. van Doren, Phys. Rev. B 62(10), 142–150 (2000)
M.N. Berberan-Santos, J.M.M. Garcia, J. Am. Chem. Soc. 118, 9391–9394 (1996)
A.D. Buckingham, Quart. Rev. Chem. Soc. 13, 183–214 (1959)
A.D. Buckingham, B.J. Orr, Quart. Rev. Chem. Soc. 21, 195–212 (1967)
C. van Caillie, R.D. Amos, Chem. Phys. Lett. 308, 249–255 (1999)
M. Carnell, S. Grimme, S.D. Peyerimhoff, Chem. Phys. 179, 385–394 (1994)
J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives (Oxford University Press, Oxford, 1995)
E. Clar, The Aromatic Sextet, Chap. 3 (Wiley, New York, 1972)
J.B. Collins, A. Streitwieser Jr., J. Comput. Chem. 1, 81–87 (1980)
J.D. Cox, G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic Press, New York, 1970)
S. Dasgupta, W.B. Hammond, W.A. Goddard III, J. Am. Chem. Soc. 118, 12291–12301 (1996)
W.I.F. David, R.M. Ibberson, J.C. Mathewman, K. Prassides, T.J.S. Dennis, J.P. Hare, H.W. Kroto, R. Taylor, D.R.M. Walton, Nature, 353, 147–149 (1991).
M.J.S. Dewar, The Molecular Orbital Theory of Organic Chemistry, Chap. 6 (McGraw-Hill, New York, 1969)
C. Edmiston, K. Ruedenberg, Rev. Mod. Phys. 35, 457–465 (1963)
Ö. Farkas, H.B. Schlegel, J. Chem. Phys. 111, 10806–10814 (1999)
A. Fernández-Ramos, J.A. Miller, S.J. Klippenstein, D.G. Truhlar, Chem. Rev. 106, 4518–4584 (2006)
W.H. Flygare, R.C. Benson, Mol. Phys. 20, 225–250 (1971)
J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. A 96, 135–149 (1992)
J.M. Foster, S.F. Boys, Rev. Mod. Phys. 32, 300–302 (1960)
K. Fukui, T. Yonezawa, H. Shingu, J. Chem. Phys. 20, 722–725 (1952)
K. Fukui, J. Phys. Chem. 74, 4161–4163 (1970)
K. Fukui, Acc. Chem. Res. 4, 57–64 (1971)
K. Fukui, Acc. Chem. Res. 14, 363–368 (1981)
K. Fukui, LES PRIX NOBEL EN 1981 (Nobel Lecture in 1981), (1982), pp. 146–166
P. George, M. Trachtman, C.W. Bock, A.M. Brett, Tetrahedron 32, 317–323 (1976)
S.J. Grabowski, Chem. Rev. 111, 2597–2625 (2011)
M. Gussoni, R. Rui, G. Zerbi, J. Mol. Struct. 447, 163–215 (1998)
J.C.L. Hageman, R.J. Meier, M. Heinemann, R.A. de Groot, Macromolecules 30, 5953–5957 (1997)
A.E. Hansen, T.D. Bauman, Adv. Chem. Phys. 44, 545–644 (1980)
W. Helfrich, W.G. Schneider, Phys. Rev. Lett. 14, 229–231 (1965)
T. Helgaker, P. Jørgensen, J. Chem. Phys. 95, 2595–2601 (1991)
K.-H. Hellwege, A.M. Hellwege (eds.), Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series, II/6 (Springer, Berlin, 1974)
K.-H. Hellwege, A.M. Hellwege (eds.), Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series, II/14a (Springer, Berlin, 1982)
G. Henkelman, A. Arnaldsson, H. Jónsson, Comput. Mat. Sci. 36, 354–360 (2006)
R. Hoffmann, J. Chem. Phys. 39, 1397–1412 (1963)
K.N. Houk, J. Am. Chem. Soc. 95, 4092–4094 (1973)
J.B. Huntington, Solid State Physics, vol. 7, ed. by F. Seitz, D. Turnbull (Academic, New York, 1958)
T. Ikeda, H. Adachi, H. Fueno, K. Tanaka, T. Haino, J. Org. Chem. 82, 10062–10069 (2017)
A. Ito, H. Miyajima, K. Yoshizawa, K. Tanaka, T. Yamabe, J. Org. Chem. 62, 38–43 (1997)
A. Ito, A. Taniguchi, K. Yoshizawa, K. Tanaka, T. Yamabe, Bull. Chem. Soc. Jpn 71, 337–343 (1998)
L. Itzhaki, E. Altus, H. Basch, S. Hoz, Angew. Chem. Int. Ed. 44, 7432–7435 (2005)
T. Iwamoto, M. Tamura, C. Kabuto, M. Kira, Science 290, 504–506 (2000)
J.F. Janak, Phys. Rev. B 103, 7165–7168 (1978)
K. Kitaura, K. Morokuma, Intern. J. Quantum Chem. 10, 325–340 (1976)
M. Kobayashi, N. Hayakawa, T. Matsuo, B. Li, T. Fukunaga, D. Hashizume, H. Fueno, K. Tanaka, K. Tamao, J. Am. Chem. Soc. 138, 758–761 (2016)
T. Koopmans, Physica 1, 104–113 (1934)
P. Krishnakumar, D.K. Maity, Comp. Theor. Chem. 1099, 185–194 (2017)
H.W. Kroto, J.R. Heath, S.C. O’Briene, R.F. Curl, R.E. Smalley, Nature 318, 162–163 (1985)
K. Larsson, Ark. Kemi. 16, 215–219 (1960)
J. Lee, H.-J. Cho, B.-J. Jung, N.-S. Cho, H.-K. Shim, Macromolecules 37, 8523–8529 (2004)
F. Li, D. Ramage, J.S. Lannin, J. Conceicao, Phys. Rev. B 44, 13167–13170 (1991)
G. van Lier, C. van Alsenoy, V. van Doren, P. Geerlings, Chem. Phys. Lett. 326, 180–185 (2000)
P.-O. Löwdin, Phys. Rev. 97, 1474–1489 (1955)
M. Mattori, K. Mogi, Y. Sakai, and T. Isobe, J. Phys. Chem. A 104, 10868–10872 (2000)
S. Maeda, Y. Harabuchi, Y. Ono, T. Takeguchi, K. Morokuma, Int. J. Quantum Chem. 115, 258–269 (2015)
S. Maeda, K. Ohno, J. Chem. Phys. 124(174306), 1–7 (2006)
T. Matsumoto, K. Tanaka, K. Tanaka, Y. Chujo, Dalton Trans. 44, 8697–8707 (2015)
H. Mayr, M. Breugst, A.R. Ofial, Angew. Chem. Int. Ed. 50, 6470–6505 (2011)
T. Miyahara, H. Nakatsuji, H. Sugiyama, J. Phys. Chem. A 117, 42–55 (2013)
M. Montalti, A. Credi, L. Prodi, M.T. Gandolfi (eds.), Handbook of Photochemistry, 3rd edn. (CRC Press, Boca Raton, Fl, 2006), p. 619
K. Morokuma, Acc. Chem. Res. 10, 294–300 (1977)
M. Moteki, S. Maeda, K. Ohno, Organometallics 28, 2218–2224 (2009)
R.S. Mulliken, J. Chem. Phys. 2, 782–793 (1934)
R.S. Mulliken, J. Chem. Phys. 23, 1833–1840 (1952)
R.S. Mulliken, J. Chem. Phys. 23, 1841–1846 (1955)
R.S. Mulliken, W.C. Ermler, Diatomic Molecules: Results of Ab Initio Calculations (Academic, New York, 1977), pp. 33–38
L.A. Nafie, T.B. Freedman, J. Chem. Phys. 78, 7108–7115 (1983)
A. Nakahashi, Y. Yaguchi, N. Miura, M. Emura, K. Monde, J. Natl. Prod. 74, 707–711 (2011)
K. Nakamae, T. Nishino, H. Ohkubo, J. Macromol. Sci. -Phys. B30, 1–23 (1991)
Y. Naruse, J. Ma, K. Takeuchi, T. Nohara, S. Inagaki, Tetrahedron 62, 4491–4497 (2006)
T. Nishino, K. Nishi, T. Tendo, S. Tamba, A. Mori, K. Tanaka, D. Kawaguchi, K. Tanaka, Structure, Mechanics, and Surface Properties of Poly(3-alkylthiophene), Report of the 144th Poval Committee, July 5 (Kyoto Univ, Japan, 2014)
K. Ohno, S. Maeda, Chem. Phys. Lett. 384, 277–282 (2004)
T.N. Olney, N.M. Cann, G. Cooper, C.E. Brion, Chem. Phys. 223, 59–98 (1997)
A.A. Ovchinnikov, Theoret. Chim. Acta 47, 297–304 (1978)
R.G. Parr, R.G. Pearson, J. Am. Chem. Soc. 105, 7512–7516 (1983)
L. Pauling, The Nature of the Chemical Bond (Cornell Univ. Press, Ithaca, N.Y., 1960)
R.G. Pearson, J. Am. Chem. Soc. 85, 3533–3539 (1963)
R.G. Pearson, J. Chem. Educ. 45, 581–586 and 643–648 (1968)
A. Peeters, C. van Alsenoy, F. Bartha, F. Bogár, M.–L. Zhang, V. van Doren, Int. J Quantum Chem. 91, 32–38 (2003)
J.P. Perdew, R.G. Parr, M. Levy, J.L. Balduz Jr., Phys. Rev. Lett. 49, 1691–1694 (1982)
A.E. Reed, F. Weinhold, J. Chem. Phys. 78, 4066–4073 (1983)
A.E. Reed, R.B. Weinstock, F. Weinhold, J. Chem. Phys. 83, 735–746 (1985)
A.E. Reed, F. Weinhold, J. Chem. Phys. 83, 1736–1740 (1985)
A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88, 899–926 (1988)
J.R. Rumble (ed.), CRC Handbook of Chemistry and Physics, 99th edn. 2018–2019 (CRC Press, Boca Raton, Fl., 2018)
P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N.J.R. van Eikema Hommes, J. Am. Chem. Soc. 118, 6317–6318 (1996)
J. Sauer, R. Sustmann, Angew. Chem. Int. Ed. Engl. 19, 779–807 (1980)
H.B. Schlegel, WIREs Comput. Mol. Sci. 1, 790–809 (2011)
C. Shang, Z.-P. Liu, J. Chem. Theory Comput. 8, 2215–2222 (2012)
K. Shizu, M. Uejima, H. Nomura, T. Sato, K. Tanaka, H. Kaji, C. Adachi, Phys. Rev. Applied 3(014001), 1–7 (2015a)
K. Shizu, H. Noda, H. Tanaka, M. Taneda, M. Uejima, T. Sato, K. Tanaka, H. Kaji, C. Adachi, J. Phys. Chem. C 119, 26283–26289 (2015b)
O.V. Sizova, L.V. Skripnikov, A. Yu Sokolov, J. Mol. Struct. THOECHEM 870, 1–9 (2008)
Z. Špitalský, T. Bleha, Macromol. Theory Simul. 10, 833–841 (2001)
P.J. Stephens, J.J. Pan, F.J. Devlin, K. Krohn, T. Kurtán, J. Org. Chem. 72, 3521–3536 (2007)
R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 121, 3414–3420 (1999)
K. Tanaka, K. Ohzeki, S. Nankai, T. Yamabe, H. Shirakawa, J. Phys. Chem. Solids 44, 1069–1075 (1983)
K. Tanaka, S. Wang, T. Yamabe, Synth. Metals 30, 57–65 (1989)
K. Tashiro, Prog. Polym. Sci. 18, 377–435 (1993)
R. Taylor, J.P. Hare, A.K. Abdul-Sada, H.W. Kroto, J. Chem. Soc. Chem. Commun. 1990, 1423–1425 (1990)
D. Toptygin, J. Fluoresc. 13, 201–219 (2003)
K.W. Törnroos, Acta Crystallogr. Sect. C 50, 1646–1648 (1994)
E. Tsivion, S.P. Veccham, M. Head-Gordon, ChemPhysChem 18, 184–188 (2017)
S.P. Verevkin, H.-D. Beckhaus, C. Rüchardt, R. Haag, S.I. Kozhushkov, T. Zywietz, A. de Meijere, H. Jiao, P. von R. Schleyer, J. Am. Chem. Soc. 120, 11130–11135 (1998)
K.B. Wiberg, Tetrahedron 24, 1083–1096 (1968)
K.B. Wiberg, Angew. Chem. Int. Ed. Engl. 25, 312–322 (1986)
R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87, 395–397 (1965)
R.B. Woodward, R. Hoffmann, Angew. Chem. Intern. Ed. Engl. 8, 781–853 (1969)
S. Xiao, M. Nguyen, X. Gong, Y. Cao, H.B. Wu, D. Moses, A.J. Heeger, Adv. Funct. Mater. 13, 25–29 (2003)
K. Yoshizawa, M. Hatanaka, A. Ito, K. Tanaka, T. Yamabe, Chem. Phys. Lett. 202, 483–488 (1993)
C.-G. Zhan, J.A. Nichols, D.A. Dixon, J. Phys. Chem. A 107, 4184–4195 (2003)
C.-G. Zhen, U. Becker, J. Kieffer, J. Phys. Chem. A 113, 9707–9714 (2009)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Copyright information
© 2020 Springer Nature Singapore Pte Ltd.
About this chapter
Cite this chapter
Tanaka, K. (2020). Actual Potentials of Theoretical Chemistry: What Can Be Obtained. In: Theoretical Chemistry for Experimental Chemists. Springer, Singapore. https://doi.org/10.1007/978-981-15-7195-4_2
Download citation
DOI: https://doi.org/10.1007/978-981-15-7195-4_2
Published:
Publisher Name: Springer, Singapore
Print ISBN: 978-981-15-7193-0
Online ISBN: 978-981-15-7195-4
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)