Role of short-range electrostatics in torsional potentials

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 12954-12965

  Darley, Michael G ^a   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO ENERGIES; COULOMB INTERACTION ENERGIES; CURRENT FORCES; ELECTRON DENSITIES; ENERGY PROFILES; FORCE FIELDS; FUTURE WORKS; QUANTUM CHEMICAL TOPOLOGIES; QUANTUM MECHANICAL ENERGIES; TORSION ANGLES; TORSIONAL POTENTIALS;

ALDEHYDES; AMIDES; ATOMIC PHYSICS; COULOMB INTERACTIONS; ETHANE; HYDROGEN; HYDROGEN PEROXIDE; METHANOL; ROTATION; SULFUR COMPOUNDS;

FLOW INTERACTIONS;

ACETALDEHYDE; ACETAMIDE; ACETAMIDE DERIVATIVE; ETHANE; FORMAMIDE; FORMAMIDE DERIVATIVE; HYDRAZINE; HYDRAZINE DERIVATIVE; HYDROGEN PEROXIDE; METHANOL; N METHYLACETAMIDE; N-METHYLACETAMIDE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; MECHANICAL TORSION; ROTATION; STATIC ELECTRICITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ACETALDEHYDE; ACETAMIDES; ALGORITHMS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ETHANE; FORMAMIDES; HYDRAZINES; HYDROGEN PEROXIDE; KINETICS; METHANOL; MODELS, MOLECULAR; ROTATION; STATIC ELECTRICITY; THERMODYNAMICS; TORSION, MECHANICAL;

EID: 58149147156     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803271w     Document Type: Article

References (75)

1. Kawashima, Y.; Usami, T.; Ohashi, N.; Suenram, R. D.; Hougen, J. T.; Hirota, E. Acc. Chem. Res. 2006, 39. 216.
2. Popelier, P. L. A.; Lenstra, A. T. H.; Van Alsenoy, C.; Geise, H. Struct. Chem. 1991, 2, 3.
3. Kemp, J. D.; Pitzer, K. S. J. Chem. Phys. 1936, 4, 749.
4. Leach, A. R. Molecular Modelling. Principles and Applications; Addison Wesley Longman: Harlow, Great Britain. 1996.
5. Sorin, E. J.; Pande, V. S. J. Comput. Chem. 2005, 26, 682.
6. Yoda, T.; Sugita, Y.; Okamoto, Y. Chem. Phys. 2004, 307, 269.
7. Sorin. E. J.; Pande. V. S. Biophvs. J. 2005, 88. 2472.
8. Goodman. L.; Pophristic, V.; Weinhold. F. Acc. Chem. Res. 1999, 32, 983.
9. Weinhold, F. Nature 2001, 411. S39.
10. Pophristic, V.; Goodman, L. Nature 2001, 411, 565.
11. Bickelhaupt, F. M.; Baerends, E. J. Angew. Chem, Int. Ed. 2003, 42, 4183.
12. Song, L. C.; Lin, Y.; Wu, W.; Zhang, Q. N.; Mo, Y. R. J. Phvs. Chem. A 2005, 109, 2310.
13. Cortes-Guzman, F.; Bader. R. F. W. Coord. Chem. Rev. 2005, 249, 633.
14. Mo, Y.; Gao, J. Acc. Chem. Res. 2007, 40, 113.
15. Bader, R. Atoms in Molecules. A Quantum Theory; Oxford Univ. Press: Oxford, GB, 1990.
16. Popelier, P. L. A. Atoms in Molecules. An Introduction; Pearson: London, GB, 2000.
17. Rafat, M.; Popelier, P. L. A. J. Comput. Chem. 2007, 28, 292.
18. Blanco, M. A.; Pendas, A. M.; Francisco, E. J. Chem. Theor. Comput. 2005, 1, 1096, and references therein.
19. Pendas, A. M.; Francisco. E.; Blanco. M. A. J. Phvs. Chem. A 2006, 110, 12864.
20. Francisco. E.; Pendas, A. M.; Blanco, M. A. J. Chem. Theor. Comput. 2006, 2, 90.
21. Dudek, M. J.; Ponder, J. W. J. Comput. Chem. 1995, 16, 791.
22. Stone, A. J. Chem. Phys. Lett. 1981, 83, 233.
23. Kosov, D. S.; Popelier. P. L. A. J. Phys. Chem. A 2000, 104, 7339.
24. Popelier, P. L. A.; Joubert, L.; Kosov, D. S. J. Phys. Chem. A 2001, 105, 8254.
25. Popelier, P. L. A.; Kosov. D. S. J. Chem. Phvs. 2001, 114, 6539.
26. Popelier, P. L. A.; Rafat, M. Chem. Phys. Lett. 2003, 376, 148.
27. Rafat, M.; Popelier, P. L. A. J. Chem. Phys. 2005, 123, 204103.
28. Rafat, M.; Popelier, P. L. A. Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence. In Quantum Theory of Atoms in Molecules; Matta, C. F., Boyd, R., Eds.; Wiley-VCH: Weinheim, Germany. 2007; Vol. 5, p 121.
29. Joubert, L.; Popelier. P. L. A. Phys. Chem. Chem. Phys. 2002, 4, 4353.
30. Shark, M. S.; Devereux, M.; Popelier, P. L. A. Mol. Phys. 2008, xx.
31. Liem, S.; Popelier, P. L. A. J. Chem. Phys. 2003, 119, 4560.
32. Liem. S.; Popelier, P. L. A.; Leslie, M. Int. J. Quantum Chem. 2004, 99, 685.
33. Liem, S. Y.: Popelier, P. L. A. J. Chem. Theory Comput. 2008, 3, 353.
34. Rafat. M.; Popelier, P. L. A. J. Comput. Chem. 2007, 28, 832.
35. Joubert, L.: Popelier, P. L. A. Mol. Phys. 2002, 100, 3357.
36. Rafat, M.; Popelier, P. L. A. J. Chem. Phys. 2006, 124, 144102.
37. Popelier, P. L. A.; Stone. A. J.; Wales. D. J. Faraday Discuss. 1994, 97, 243.
38. Price, S. L. Toward more accurate model intermolecular potentials for organic molecules. In Rev.in Comp. Chem.; Lipkowitz, K. B., Boyd, D. B.. Eds.; Wilev: New York. 2000; Vol. 14. p 225.
39. Sagui, C.: Pedersen, L. G.; Darden, T. A. J. Chem. Phys. 2004, 120, 73.
40. Brodersen, S.; Wilke, S.; Leusen, F.; Engel, G. Phys. Chem. Chem. Phys. 2003, 5, 4923.
41. Dav, G. M.; Price, S. L.: Leslie, M. J. Phys. Chem. B 2003, 107, 10919.
42. Karamertzanis. P.; Pantelides. C. C. Mol. Simul. 2004, 30, 413.
43. Batista, E. R. J. Chem. Phvs. 2000, 112, 3285.
44. Ponder, J. W.; Case, D. A. Adv. Protein Chem. 2003, 66, 27.
45. Qian, W.; Krimm. S. J. Phys. Chem. A 2005, 109, 5608.
46. Mooij, W. T. M.; Leusen, F. J. J. Phys. Chem. Chem. Phys. 2001, 3, 5063.
47. Sokalski. W. A.; Keller. D. A.; Ornstem, R. L.; Rein. R. J. Comput. Chem. 1993, 14, 970.
48. Rafat, M.; Popelier, P. L. A. J. Comput. Chem. 2007, 28, 2602.
49. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A. J.; Vreven, J., 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.; 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.; Pople. J. A. GAUSSIAN03; Gaussian, Inc.: Pittsburgh, PA, 2003.
50. Goodman, L.; Pophristic, V.; Weinhold, F. Acc. Chem. Res. 1999, 32, 983.
51. Goodman, L.; Kundu, T.; Leszczvnski, J. J. Phys. Chem. 1996, 100, 2770.
52. Popelier. P. L. A. Mol. Phvs. 1996, 87, 1169.
53. Popelier, P. L. A. Comput. Phys. Commun. 1998, 108, 180.
54. Brink. D. M.; Satchler. G. R. Angular Momentum, 3rd ed.; Clarendon: Oxford, GB, 1993.
55. Haettig, C. Chem. Phys. Lett. 1996, 260, 341.
56. Popelier, P. L. A.; Bone, R. G. A.; Kosov, D. S. MORPHY01; UMIST: Manchester. England, 2001.
57. Chung-Phillips, A.; Jebber, K. A. J. Chem. Phvs. 1995, 102, 7080.
58. Goodman, L.; Gu, H. B. J. Chem. Phys. 1998, 109, 72.
59. Song, J. W.; Lee. H. J.; Choi. Y. S.; Yoon. C. J. J. Phys. Chem. A 2006, 110, 2065.
60. Grana, A. M.; Mosquera, R. A. J. Mol. Struct. 2000, 556, 69.
61. Munoz-Caro. C.; Nino, A.; Senent, M. L. Chem. Phys. Lett. 1997, 273, 135.
62. Ozkabak, A. G.; Goodman, L. J. Chem. Phys. 1992, 96, 5958.
63. Xu. L. H.; Lees. R. M.; Hougen. J. T. J. Chem. Phys. 1999, 110, 3835.
64. Demaison, J.; Csaszar. A. G.; Kleiner, I.; Møllendal, H. J. Phys. Chem. 2007, 111, 2574.
65. Taha, A. N.; True, N. S. J. Phys. Chem. A 2000, 104, 2985.
66. Taha, A. N.; Crawford. S. M. N.; True, N.S. J. Am. Chem. Soc. 1998, 120, 1934.
67. Fogarasi, G.; Szalav. P. G. J. Phys. Chem. A 1997, 101, 1400.
68. Wiberg, K. B. Acc. Chem. Res. 1999, 32, 922.
69. Kang, Y. K.; Park, H. S. J. Mol. Struct.-THEOCHEM 2004, 676, 171.
70. Milner-White. E. J. Protein Sci. 1997, 6, 2477.
71. Fischer, G. Chem. Soc. Rev. 2000, 29, 119.
72. Equation 1 is only valid for restricted Hartree-Fock wave functions but can be replaced by a more general equation valid for an arbitrarily accurate wave function. It then involves reduced density matrices of order 1 and 2, as shown in the "master equation" (2.3.27) in: Parr, P. R.; Yang, W. DFT of Atoms and Molecules; Oxford, GB, 1989.
73. Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Proteins: Struct., Funct. Bioinformatics 2006, 65, 712.
74. Garcia, A. E.; Sanbonmatsu, K. Y. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 2782-2787.
75. Jensen, F. Introduction to Computational Chemistry; Wiley: Chichester, England, 1999.