Van der Waals complexes of small molecules with benzenoid rings: Influence of multipole moments on their mutual orientation

Journal of Physical Chemistry A

Volumn 111, Issue 11, 2007, Pages 2139-2147

  Mishra, Brijesh Kumar ^a   Sathyamurthy, N ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERROR (BSSE); HEXAFLUOROBENZENE; INTERACTION ENERGIES; INTERMOLECULAR INTERACTION;

AROMATIC COMPOUNDS; COMPLEXATION; HYDROGEN BONDS; MOLECULAR ORIENTATION; NATURAL FREQUENCIES; VAN DER WAALS FORCES; VIBRATIONAL SPECTRA;

MOLECULAR DYNAMICS;

1,3,5 TRIFLUOROBENZENE; 1,3,5-TRIFLUOROBENZENE; BENZENE; FLUOROBENZENE; FLUOROCARBON; HEXAFLUOROBENZENE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRICITY;

BENZENE; ELECTROSTATICS; FLUOROBENZENES; FLUOROCARBONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 34047192351     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp065584r     Document Type: Article

References (52)

1. Margenau, H. Rev. Mod. Phys. 1939, 11, 1.
2. Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107.
3. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
4. Fowler, P. W.; Buckingham, A. D. Can. J. Chem. 1985, 63, 2018.
5. Fowler, P. W.; Buckingham, A. D. Chem. Phys. Lett. 1991, 176, 11.
6. Buckingham, A. D.; Fowler, P. W.; Hutson, J. M. Chem. Rev. 1988, 88, 963.
7. Wormer, P. E. S.; Avoird, A. v. d. Chem. Rev. 2000, 100, 4109.
8. Müller-Dethlefs, K.; Hobza, P. Chem. Rev. 2000, 100, 143.
9. Meyer, E. A.; Castellano, R. K.; Deiderich, F. Angew. Chem., Int. Ed. 2003, 42, 1210
10. Suzuki, S.; Green, P. G.; Bumgarner, R. E.; Dasgupta, S.; Goddard, W. A., III; Blake, G. A. Science 1992, 257, 942.
11. Gutowsky, H. S.; Emilsson, T.; Arunan, E. J. Chem. Phys. 1993, 99, 4883.
12. Arunan, E.; Emilsson, T.; Gutowsky, H. S.; Fraser, G. T.; de Oliviera, G.; Dykstra, C. E. J. Chem. Phys. 2002, 117, 9766.
13. Barth, H. D.; Buchold, K.; Djafari, S.; Reimann, B.; Lommatzsch, U.; Brutschy, B. Chem. Phys. 1998, 239, 49.
14. Gotch, A. J.; Zwier, T. S. J. Chem. Phys. 1992, 96, 3388.
15. Augsperger, J. D.; Dykstra, C. E.; Zwier, T. S. J. Phys. Chem. 1993, 97, 980.
16. Fredericks, S. Y.; Jordan, K. D.; Zwier, T. S. J. Phys. Chem. 1996, 100, 7810.
17. Rodham, D. A.; Suzuki, S.; Suenram, R. D.; Lovas, F. J.; Dasgupta, S.; Goddard, W. A., III; Blake, G. A. Nature 1993, 362, 735.
18. Kim, K. S.; Lee; J. Y.; Choi; H. S.; Kim J.; Jang, J. H. Chem. Phys. Lett. 1997, 265, 497.
19. Feller, D. J. Phys. Chem. A 1999, 103, 7558.
20. Tarakeshwar, P.; Lee, S. J.; Lee, J. Y.; Kim, K. S. J. Chem. Phys. 1998, 108, 7217.
21. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. J. Am. Chem. Soc. 2000, 122, 11450.
22. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe, K. J. Phys. Chem. A 2002, 106, 4423.
23. Samanta, U.; Chakrabarti, P.; Chandrasekhar, J. J. Phys. Chem. A 1998, 102, 8964.
24. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe K. J. Am. Chem. Soc. 2000, 122, 3746.
25. Vrbancich, J.; Ritchie, G. L. D. J. Chem. Soc., Faraday Trans. 2 1980, 76, 648.
26. Luhmer, M.; Bantik, K.; Dejaegere, A.; Bovy, P.; Reisse, J. Bull. Chem. Soc. Fr. 1994, 131, 603.
27. Danten, Y.; Tassaing, T.; Besnard, M. J. Phys. Chem. A 1999, 103, 3530.
28. Dunitz, J. D.; Taylor, R. Chem. Eur. J. 1997, 3, 89.
29. Alkorta, I.; Rozas, I.; Elguero, J. J. Org. Chem. 1997, 62, 4687.
30. Alkorta, I.; Rozas, I.; Elguero, J. J. Am. Chem. Soc. 2002, 124, 8593.
31. Patrick, C. R.; Prosser, G. S. Nature 1960, 187, 1021.
32. Williams, J. H.; Cockcroft, J. K.; Fitch, A. N. Angew. Chem. 1992, 31, 1655.
33. Baiocchi, F. A.; Williams, J. H.; Klemperer, W. J. Phys. Chem. 1983, 87, 2079.
34. Tarakeshwar, P.; Kim, K. S.; Brutschy, B. J. Chem. Phys. 1999, 110, 8501.
35. Sanz, M. E.; Antolínez, S.; Alonso, J. L.; López, J. C.; Kuczkowski, R. L.; Peebles, S. A.; Peebles, R. A.; Boman, F. C.; Kraka, E.; Cremer, D. J. Chem. Phys. 2003, 118, 9278.
36. Williams, J. H. Acc. Chem. Res. 1993, 26, 593.
37. Gallivan, J. P.; Dougherty, D. A. Org. Lett.1999, 1, 103.
38. Raimondi, M.; Calderoni, G.; Famulari, A.; Raimondi, L.; Cozzi, F. J. Phys. Chem. A 2003, 107, 772.
39. Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M.; Tanabe K. J. Am. Chem. Soc. 2002, 124, 104.
40. Sinnokrot, M.; Sherrill, C. D. J. Am. Chem. Soc. 2004, 126, 7690.
41. Mishra, B. K.; Sathyamurthy, N. J. Phys. Chem. A 2005, 109, 6.
42. Mishra, B. K.; Sathyamurthy, N. J. Theor. Compt. Chem. 2006, 5, 609.
43. Gaussian 03, Revision B.05, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; 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, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian, Inc.: Wallingford, CT, 2003.
44. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
45. Amos, R. D. CADPAC: The Cambridge Analytical Derivatives Package; Issue 6, Technology report; University of Cambridge: Cambridge, U.K., 1995; A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L. et al.
46. Stone, A. J.; Dullweber, A.; Hodges, M. P.; Popelier, P. L. A.; Wales, D. J. Orient, a program for studying interactions between molecules. version 3.2; University of Cambridge: Cambridge, U.K., 1995.
47. Weast, R. C. Handbook of Chemistry and Physics; The Chemical Rubber Co.: Cleveland, OH, 1967.
48. Brèdas, J. L.; Street, G. B. J. Am. Chem. Soc. 1988, 110, 7001.
49. Gadre, S. R.; Shirsat, R. N. Electrostatics of Atoms and molecules; Universities Press: Hyderabad, India, 2000.
50. Gadre, S. R.; Deshmukh, M. M.; Chakraborty, T. Chem. Phys. Lett. 2004, 384, 350.
51. Gadre, S. R; Deshmukh, M. M.; Kalagi, R. P. Proc. Indian Natl. Sci. Acad. 2004, 70A, 709.
52. Dennington, R., II; Keith, T.; Millam, J.; Eppinnett, K.; Hovell, W. L.; Gilliland, R. GaussView, Version 3.09; Semichem, Inc.: Shawnee Mission, KS, 2003.