Testing electronic structure methods for describing intermolecular H ⋯ H interactions in supramolecular chemistry

Journal of Computational Chemistry

Volumn 25, Issue 1, 2004, Pages 99-105

  Casadesús, Ricard ^a   Moreno, Miquel ^a   González Lafont, Angels ^a   Lluch, José M ^a   Repasky, Matthew P ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b SCHRÖDINGER INC   (United States)

Author keywords

H H interactions; Molecular mechanics; ONIOM; Semiempirical methods; Supramolecular chemistry

Indexed keywords

CALCULATIONS; COMPUTATIONAL METHODS; CONFORMATIONS; ELECTRONIC STRUCTURE; MATERIALS TESTING; PROBABILITY DENSITY FUNCTION; SUPRAMOLECULAR CHEMISTRY;

CORE REPULSION FUNCTION; HYBRID METHODS; HYDROXYPHENYL METHYLXAZOLE; INTERMOLECULAR INTERACTIONS;

MOLECULAR DYNAMICS;

EID: 0347024886     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10371     Document Type: Article

References (38)

1. Atwood, J. L.; Lehn, J.-M., Eds. Comprehensive Supramolecular Chemistry; Pergamon: New York, 1996, p. 3.
2. Halgren, T. A. J Comp Chem 1999, 20, 730.
3. Dewar, M. J. S.; Thiel, W. J Am Chem Soc 1977, 99, 4899.
4. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. P. P. J Am Chem Soc 1985, 107, 3902.
5. Stewart, J. J. P. J Comp Chem 1989, 209, 221.
6. Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970.
7. Bernal-Uruchurtu, M. I.; Ruiz-López, M. F. Chem Phys Lett 2000, 330, 118.
8. Bernal-Uruchurtu, M. I.; Martins-Costa, M. T. C.; Millot, C.; Ruiz-López, M. F. J Comp Chem 2000, 21, 572.
9. Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J Comp Chem 2002, 23, 1601.
10. González-Lafont, A.; Truong, T. N.; Truhlar, D. G. J Phys Chem 1991, 95, 4618.
11. Csonka, G. I. J Comp Chem 1993, 14, 895.
12. Buss, V.; Messinger, J.; Heuser, N. QCPE Bull 1991, 11, 5.
13. Cavitiela, C.; Dillet, V.; Garcia, J. I.; Mayoral, J. A.; Ruiz-López, M. F.; Salvatella, L. J Mol Struct (Theochem) 1995, 331, 37.
14. Sekušak, S.; Cory, M. G.; Bartlett, R. J.; Sabljić, A. J Phys Chem A 1999, 103, 11394.
15. Csonka, G. I.; Ángyán, J. G. J Mol Struct (Theochem) 1997, 393, 31.
16. Csonka, G. I.; Éliás, K.; Csizmadia, I. G. J Comp Chem 1997, 18, 330.
17. Cummins, P. L.; Titmuss, S. J.; Jayatilaka, D.; Bliznyuk, A. A.; Rendell, A. P.; Gready, G. E. Chem Phys Lett 2002, 352, 245.
18. Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J Mol Struct (Theochem) 1999, 461-462, 1.
19. Casadesús, R.; Moreno, M.; Lluch, J. M. Chem Phys Lett 2002, 356, 423.
20. Allinger, N. L. J Am Chem Soc 1977, 99, 8127.
21. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J Am Chem Soc 1996, 118, 11225.
22. Halgren, T. A. J Comput Chem 1996, 17, 490.
23. Rappé, A. K.; Casewitt, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J Am Chem Soc 1992, 114, 10024.
24. Jensen, F. Introduction to Computational Chemistry; John Wiley & Sons: Chichester, 1992; p. 23.
25. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J Chem Phys 1969, 51, 2657.
26. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J Comp Chem 1990, 11, 440.
27. Stewart, J. J. P. J Comput Aided Mol Des 1990, 4, 1.
28. Stewart, J. J. P. Mopac 2002; Fujitsu Limited: Tokyo, 1999.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Strain, M. C.; Burant, J. C.; Stratmann, R. E.; Dapprich, S.; Kudin, K. N.; Millam, J. M.; Daniels, A. D.; Petersson, G. A.; Montgomery, J. A.; Zakrzewski, V. G.; Raghavachari, K.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Barone, V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. A.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Stewart, J. P.; Gonzalez, C.; Head-Gordon, M.; Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Gaussian98; Gaussian Inc.: Pittsburg, PA, 1998.
30. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J Comp Chem 1996, 17, 49.
31. Shanno, D. F. J OptimisatTheory Appl 1985, 46, 87.
32. Baker, J. J Comp Chem 1986, 7, 385
33. 1987, 8, 563.
34. Polak, E.; Ribiere, G. Rev Fr Informat Recher Operat 1969, 16, 35.
35. García-Ochoa, I.; Díez López, M.-A.; Viñas, M. H.; Santos, L.; Martínez Ataz, E.; Amat-Guerri, F.; Douhal, A. Chem Eur J 1999, 5, 897.
36. Szejtli, J. Cyclodextrins and Their Inclusion Complexes; Académiai Kiadó: Budapest, 1982.
37. Bondi, A. J Phys Chem 1964, 68, 441.
38. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.