Conformational stability of lactonitrile-water complexes: An ab initio study

Journal of Physical Chemistry A

Volumn 108, Issue 9, 2004, Pages 1601-1607

  Rivelino, Roberto ^a   Canuto, Sylvio ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; COMPLEXATION; DISSOCIATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OPTIMIZATION; ORGANIC COMPOUNDS; WATER;

CONFORMATIONAL STABILITY; LACTONITRILE; ROTAMER;

CONFORMATIONS;

EID: 1542335722     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037177a     Document Type: Article

References (23)

1. Irwin, R. J.; VanMouwerik, M.; Stevens, L.; Seese, M. D.; Basham, W. Environmental Contaminants Encyclopedia; National Park Service, Water Resources Division: Fort Collins, Colorado, 1998. Distributed on the Internet via the Nature Net portion of the Park Service Home Page (www.nps.gov).
2. Yates, W. F.; Heider, R. L. J. Am. Chem. Soc. 1952, 74, 4153.
3. Scheiner, S.; Kar, T.; Gu, Y. J. Biol. Chem. 2001, 276, 9832.
4. Scheiner, S. Hydrogen Bonding: A Theoretical Perspective; Oxford University Press: New York, 1997.
5. Rivelino, R.; Ludwig, V.; Rissi, E.; Canuto, S. J. Mol. Struct. 2002, 615, 257.
6. Vila, A.; Mosquera, R. A.; Hermida-Ramón, J. M. J. Mol. Struct. (Theochem) 2001, 541, 149.
7. Huang, C.-Y.; Wang, T.; Gai, F. Chem. Phys. Lett. 2003, 371, 731.
8. Corbelli, G.; Lister, D. G. J. Mol. Struct. 1981, 74, 39.
9. Caminati, W.; Meyer, R.; Oldani, M.; Scappini, F. J. Chem. Phys. 1985, 83, 3729.
10. Puebla, C.; Ha, T.-K. J. Mol. Struct. (Theochem) 1990, 205, 203.
11. Blanco, S.; Lesarri, A.; López, J. C.; Alonso, J. L. Chem. Eur. J. 2002, 8, 1603.
12. Sanz, M. E.; López, J. C.; Alonso, J. L. Chem. Eur. J. 2002, 8, 4265.
13. Hehre, W. J.; Radom, L.; Schleyer, P. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986; Chapter 4.
14. Rivelino, R.; Canuto, S. Chem. Phys. Lett. 2000, 322, 207.
15. Rivelino, R.; Canuto, J. Phys. Chem. A 2001, 105, 11260.
16. Rivelino, R.; Chaudhuri, P.; Canuto, S. J. Chem. Phys. 2003, 118, 10593.
17. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lente, J. H. Chem. Rev. 1994, 94, 1873.
18. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
19. Frisch, M. J.; et al. Gaussian 98, revisions A.7 and A.11.4; Gaussian, Inc.; Pittsburgh, PA, 1998.
20. Chong, D. P.; Cavigliasso, G. Int. J. Quantum Chem. 1999, 76, 44.
21. González, L.; Mó, O.; Yánez, M. J. Chem. Phys. 1998, 109, 139.
22. Rivelino, R.; Coutinho, K.; Canuto, S. J. Phys. Chem. B 2002, 106, 12317.
23. Rozemberg, M.; Loewenschuss, A.; Marcus, Y. Phys. Chem. Chem. Phys. 2000, 328, 307.