Effects of alkyl-group substitution on the proton-transfer barriers in ammonium and hydroxylammonium nitrate salts

Journal of Physical Chemistry A

Volumn 108, Issue 41, 2004, Pages 8801-8809

  Alavi, Saman ^a   Thompson, Donald L ^a  

^a OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL SUBSTITUTION; ELECTROSTATIC INTERACTION ENERGY; NATURAL POPULATION ANALYSIS (NPA); PROTON TRANSFER;

BINDING ENERGY; COMPLEXATION; ELECTRONIC STRUCTURE; HYDROGEN BONDS; IONIZATION; OPTIMIZATION; PERMITTIVITY; POPULATION STATISTICS; POTENTIAL ENERGY; SALTS; SUBSTITUTION REACTIONS;

AMMONIUM COMPOUNDS;

EID: 7044224819     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040189r     Document Type: Article

References (44)

1. Scheiner, S. Hydrogen Bonding. A Theoretical Perspective; Oxford University Press: Oxford, U.K., 1997.
2. Jeffery, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, U.K., 1997.
3. Lanyi, J. K. J. Biol. Chem. 1997, 272, 31209.
4. Krasnogholovets, V. V.; Taranenko, V. B.; Tomchuk, P. M.; Protsenko, M. A. J. Mol. Struct. 1997, 355, 219.
5. Krasnoholovets, V. V.; Tomchuk, P. M.; Lukyanets, S. P. In Advances in Chemical Physics; Prigogine, I., Rice, S. A., Eds.; Vol. 125; Wiley: New York, 2003.
6. Michel, H. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 12819.
7. Gennis, R. B. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 12747.
8. Brill, T. B.; Bundez, B. T. In Solid Propellant Chemistry, Combustion and Motor Interior Ballistics; Yang, V., Brill, T. B., Ren, W.-Z., Eds.; Progress in Astronautics and Aeronautics, Vol. 185; American Institute of Aeronautics and Astronautics: Reston, VA, 2000; pp 3-32.
9. Nguyen, M.-T.; Jamka, A. J.; Cazar, R. A.; Tao, F.-M. J. Chem. Phys. 1997, 106, 8710.
10. Tao, F.-M. J. Chem. Phys. 1998, 108, 193.
11. Alavi, S.; Thompson, D. L. J. Chem. Phys. 2002, 117, 2599.
12. Rossi, M. J.; Bottaro, J. C.; McMillen, D. F. Int. J. Chem. Kinet. 1993, 25, 549.
13. Alavi, S.; Thompson, D. L. J. Chem. Phys. 2003, 118, 2599.
14. Alavi, S.; Thompson, D. L. J. Chem. Phys. 2003, 119, 4274.
15. Meuwly, M.; Karplus, M. J. Chem. Phys. 2002, 116, 2572.
16. Schoeder, O. E.; Andriole, E. J.; Carver, K. L.; Colyer, K. E.; Poutsma, J. C. J. Phys. Chem. A 2004, 108, 326.
17. Alkorta, I.; Elguero, J. J. Phys. Chem. A 2002, 103, 117.
18. Alkorta, I.; Rozas, I.; Mó, O.; Yáñez, M.; Elguero, J. J. Phys. Chem. A 2001, 105, 7481.
19. Legon, A. C.; Rego, C. A. J. Chem. Phys. 1989, 90, 6867.
20. Legon, A. C.; Wallwork, A. L.; Rego, C. A. J. Chem. Phys. 1990, 92, 6397.
21. Legon, A. C.; Rego, C. A. J. Chem. Phys. 1993, 99, 1463.
22. Barnes, A. J.; Legon, A. C. J. Mol. Struct. 1998, 448, 101.
23. Legon, A. C. Chem. Soc. Rev. 1993, 22, 153.
24. Latajka, Z.; Scheiner, S.; Ratajczak, H. Chem. Phys. 1992, 166, 85.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millani, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Pelersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
26. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
27. Koch, W.; Holthausen, M. C. A Chemist's View of Density Functional Theory; Wiley-VCH: Weinheim, Germany, 2000.
28. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
29. Sadhukhan, S.; Munoz, D.; Adamo, C.; Scuseria, G. E. Chem. Phys. Lett. 1999, 306, 83.
30. Pavese, M.; Chawla, S.; Lu, D.; Lobaugh, J.; Voth, G. A. J. Chem. Phys. 1997, 107, 7428.
31. Meuwly, M.; Bach, A.; Leutwyler, S. J. Am. Chem. Soc. 2001, 123, 11446.
32. Møller, C. M.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
33. Pople, J. A.; Binkely, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10, 1.
34. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
35. Levine, I. N. Quantum Chemistry; Prentice Hall: Englewood Hills, NJ, 1991.
36. Tao, F.-M. Int. Rev. Phys. Chem. 2001, 20, 617.
37. Boys, S. F.; Bernardi, F. Chem. Phys. 1970, 232, 299.
38. Xantheas, S. S. J. Chem. Phys. 1996, 104, 8821.
39. Zhang, Q.; Bell, R.; Truong, T. N. J. Phys. Chem. 1994, 99, 592.
40. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1. Reed, A. E.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
41. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1. Reed, A. E.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
42. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1. Reed, A. E.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
43. NIST Chemistry Webbook (NIST Standard Reference Database No. 69, March 2003 release) www.nist.org.
44. Angelelli, F.; Aschi, M.; Cacace, F.; Pepi, F.; de Petris, G. J. Phys. Chem. 1995, 99, 6551.