Abstract
Understanding the nature of noncovalent interactions between nonpolar small molecules is not only theoretically interesting but also important for practical purposes. The interaction mechanism of three prototype dimers (H2)2, (N2)2, and (H2)(N2) are investigated by state-of-the-art quantum chemistry calculations and energy decomposition analysis. It is shown that their configuration preferences are essentially controlled by the electrostatic component rather than the dispersion effect though the monomers have zero dipole moment. These configuration preferences can also be fairly well and conveniently interpreted by visually examining the electrostatic potential map.
Similar content being viewed by others
References
Burton PG, Senff UE (1982) J Chem Phys 76:6073–6087
Carmichael M, Chenoweth K, Dykstra CE (2004) J Phys Chem A 108:3143–3152
Diep P, Johnson JK (2000) J Chem Phys 112:4465–4473
Donchev AG, Galkin NG, Tarasov VI (2007) J Chem Phys 126:174307–174310
Hobza P, Schneider B, Sauer J, Čársky P, Zahradník R (1987) Chem Phys Lett 134:418–422
Kochanski E (1973) J Chem Phys 58:5823–5831
Kochanski E, Roos B, Siegbahn P, Wood MH (1973) Theor Chem Accounts 32:151–159
Ree FH, Bender CF (1979) J Chem Phys 71:5362–5375
Senff UE, Burton PC (1989) Aust J Phys 42:47–58
Tapia O, Bessis G (1972) Theor Chem Accounts 25:130–137
Wind P, Røeggen I (1992) Chem Phys 167:263–275
Berns RM, van der Avoird A (1980) J Chem Phys 72:6107–6116
Böhm H-J, Ahlrichs R (1985) Mol Phys 55:1159–1169
van der Avoird A, Wormer PES, Jansen APJ (1986) J Chem Phys 84:1629–1635
Uhlík F, Slanina Z, Hinchliffe A (1993) J Mol Struct (THEOCHEM) 282:271–275
Stallcop JR, Partridge H (1997) Chem Phys Lett 281:212–220
Wada A, Kanamori H, Iwata S (1998) J Chem Phys 109:9434–9438
Couronne O, Ellinger Y (1999) Chem Phys Lett 306:71–77
Jafari MHK, Maghari A, Shahbazian S (2005) Chem Phys 314:249–262
Gomez L, Bussery-Honvault B, Cauchy T, Bartolomei M, Cappelletti D, Pirani F (2007) Chem Phys Lett 445:99–107
Cappelletti D, Pirani F, Bussery-Honvault B, Gomez L, Bartolomei M (2008) Phys Chem Chem Phys 10:4281–4293
Salazar MC, Paz JL, Hernández AJ (1999) J Mol Struct (THEOCHEM) 464:183–189
Buryak I, Lokshtanov S, Vigasin A (2012) J Chem Phys 137:114308–114308
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vrevon T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Menucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomparts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng C-Y, Namayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong M-W, Gonzalez C, Pople JA (2004) Gaussian 03, E.01st edn. Gaussian, Inc, Wallingford
Dunning JTH (1989) J Chem Phys 90:1007–1023
Kendall RA, Dunning TH, Harrison RJ (1992) J Chem Phys 96:6796–6806
Papajak E, Truhlar DG (2010) J Chem Theory Comput 7:10–18
Halkier A, Helgaker T, Jørgensen P, Klopper W, Koch H, Olsen J, Wilson AK (1998) Chem Phys Lett 286:243–252
Boys SF, Bernardi F (1970) Mol Phys 19:553–566
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865–3868
Becke AD (1993) J Chem Phys 98:1372–1377
Zhao Y, Truhlar D (2008) Theor Chem Accounts 120:215–241
Peverati R, Truhlar DG (2011) J Phys Chem Lett 2:2810–2817
Grimme S, Antony J, Ehrlich S, Krieg H (2010) J Chem Phys 132:154104–154119
Chai J-D, Head-Gordon M (2008) Phys Chem Chem Phys 10:6615–6620
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347–1363
Jensen F (2007) Introduction to computational chemistry, 2nd edn. Wiley, Chichester
Stewart JP (2013) J Mol Model 19:1–32
MOPAC2012, James JP Stewart, Stewart Computational Chemistry, Version 13.159W web: HTTP://OpenMOPAC.net
MOLPRO, version 2008.1, a package of ab initio programs, Werner H-J, Knowles PJ, Lindh R, Manby FR, Schütz M and others, see http://www.molpro.net
Heßelmann A, Jansen G (2003) Chem Phys Lett 367:778–784
Heßelmann A, Jansen G (2003) Phys Chem Chem Phys 5:5010–5014
Adamo C, Barone V (1999) J Chem Phys 110:6158–6170
Multiwfn website: http://Multiwfn.codeplex.com. Accessed 10 Aug 2013
Lu T, Chen F (2012) J Comput Chem 33:580–592
Grimme S (2011) WIREs: Comput Mol Sci 1:211–228
Li Q, Yin P, Liu Y, Tang AC, Zhang H, Sun Y (2003) Chem Phys Lett 375:470–476
Kim C, Kim SJ, Lee Y, Kim Y (2000) Bull Korean Chem Soc 21:510–514
Jaeger HM, Swenson DWH, Dykstra CE (2006) J Phys Chem A 110:6399–6407
Buckingham AD (1959) Q Rev Chem Soc 13:183–214
Buckingham AD, Cordle JE (1974) Mol Phys 28:1037–1047
Birnbaum G, Cohen ER (1976) Mol Phys 32:161–167
Murray JS, Politzer P (2011) WIREs: Comput Mol Sci 1:153–163
Politzer P, Murray JS (1991) Molecular electrostatic potentials and chemical reactivity. In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 2. Wiley, New York, pp 273–312
Politzer P, Murray JS (2009) The electrostatic potential as a guide to molecular interactive behavior. In: Chattaraj PK (ed) Chemical reactivity theory: A density functional view. CRC, Boca Raton
Murray JS, Politzer P (1998) Electrostatic potentials: Chemical applications. Encyclopedia of computational chemistry, vol 2. Wiley, West Sussex
Lu T, Chen F (2012) J Mol Graph Model 38:314–323
Brinck T, Murray JS, Politzer P (1992) Mol Phys 76:609–617
Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968–7979
Acknowledgments
The authors thank the National Natural Science Foundation of China (Project No. 21173020) for the financial support.
Author information
Authors and Affiliations
Corresponding author
Electronic supplementary material
Below is the link to the electronic supplementary material.
ESM 1
(DOC 1.29 MB)
Rights and permissions
About this article
Cite this article
Lu, T., Chen, F. Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2). J Mol Model 19, 5387–5395 (2013). https://doi.org/10.1007/s00894-013-2034-2
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00894-013-2034-2