Molecular structural conformations and hydration of internally hydrogen-bonded salicylic acid: Ab initio and DFT studies

International Journal of Quantum Chemistry

Volumn 103, Issue 2, 2005, Pages 127-139

  Anandan, K ^a   Kolandaivel, P ^b   Kumaresan, R ^c  

^a NGM COLLEGE   (India)

^b BHARATHIAR UNIVERSITY   (India)

^c GOVERNMENT ARTS COLLEGE   (India)

Author keywords

Ab initio; Chemical shift; Conformations; Density functional theory; Dimer; Fukui function; Hydration; Maximum hardness principle

Indexed keywords

CONFORMATIONS; DIMERS; FUNCTIONS; HYDRATION; HYDROGEN BONDS; OPTIMIZATION;

AB INITIO; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; FUKUI FUNCTION; MAXIMUM HARDNESS PRINCIPLE;

MOLECULAR ORIENTATION;

EID: 19944407192     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20467     Document Type: Article

References (44)

1. Martell, A. E.; Smith, R. M. Critical Stability Constants, Vol. 3; Plenum Press: New York, 1977.
2. Biber, M. V.; Stumm, W. Environ Sci Technol 1994, 28, 763.
3. Sadekov, I.; Minkin, V.; Lutskii, A. Russ Chem Rev 1970, 39, 179.
4. Maheswari, S.; Chowdhury, A.; Sathyamurthy, N.; Tripathi, H. B.; Panda, M.; Chandrasekhar, J. J Phys Chem A 1999, 103, 6257.
5. Weller, A. Z Elektrochem 1956, 60, 1144.
6. Joshi, H. C.; Tripathi, H. B.; Pant, T. C.; Pant, D. D. Chem Phys Lett 1990, 173, 83.
7. Pant, D. D.; Joshi, H. C.; Bisht, P. B.; Tripathi, H. B. Chem Phys 1994, 185, 137.
8. Bisht, P. B.; Tripathi, H. B.; Pant, D. D. J Photochem Photobiol A: Chem 1995, 90, 103.
9. Bisht, P. B.; Petek, H.; Yoshihara, K.; Nagashima, U. J Chem Phys 1995, 103, 5290.
10. Kovi, P. J.; Miller, C. L.; Schulman, S. G. Anal Chim Acta 1972, 61, 7.
11. Joshi, H. C.; Mishra, H.; Tripathi, H. B. J Photochem Photobiol A: Chem 1997, 105, 15.
12. Catalan, J.; Fernandez-Alonso, J. I. Chem Phys Lett 1973, 18, 37.
13. Kolthoff, J. M.; Chantooni, M. K., Jr. J Am Chem Soc 1971, 93, 3843.
14. Catalan, J.; Femandez-Alonso, J. I. J Mol Struct 1975, 27, 59.
15. Orttung, W. H.; Scott, G. W.; Vosooghi, D. J Mol Struct 1984, 109, 161.
16. Sobolewski, A. L.; Domcke, W. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D., Ed.; Kluwer Academic: Dordrecht, 1995, p 257.
17. Sobolewski, A. L.; Domcke, W. Chem Phys 1994, 184, 115.
18. Vener, M. V.; Scheiner, S. J Phys Chem 1995, 99, 642.
19. Møller, C.; Plesset, M. S. Phys Rev 1934, 46, 618.
20. Beke, A. D. Phys Rev A 1998, 38, 3098.
21. Lee, C.; Wang, Y.; Parr, R. G. Phys Rev B 1988, 37, 785.
22. Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066.
23. Glendening, E. D.; Reed, A. E.; Carpenter, J. A.; Weinhold, F. NBO Version 3.1.
24. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J Chem Phys 1996, 104, 5497.
25. Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J Am Chem Soc 1991, 113, 4776.
26. Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J Am Chem Soc 1992, 114, 523.
27. Wiberg, B.; Keith, T. A.; Frisch, M. J.; Murcko, M. J Phys Chem 1995, 99, 9072.
28. 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.; Millam, 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.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Rega, N.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; 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.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian03, Revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.
29. Reichardt, C. Solvents and Solvent Effects in Organic Chemistry; VCH: Weinheim, 1988.
30. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: London, 1990.
31. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J Chem Phys 1978, 68, 3801.
32. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512.
33. Sanderson, R. T. Science 1951, 114, 670.
34. Pearson, R. G. J Chem Educ 1987, 64, 561.
35. Parr, R. G.; Yang, W. J Am Chem Soc 1984, 106, 4049.
36. Fukui, K. Science 1987, 218, 747.
37. Yang, W.; Mortier, W. J. J Am Chem Soc 1986, 108, 5708.
38. Lee, C.; Yang, W.; Parr, R. G. J Mol Struct (Theochem) 1998, 163, 305.
39. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
40. Kaschner, R.; Seifert, G. Int J Quantum Chem 1994, 52, 957.
41. Scheiner, S. Hydrogen Bonding; Oxford University Press: New York, 1997.
42. Hobza, P.; Zahradnik, R. Chem Rev 1988, 88, 871.
43. Hobza, P.; Sponer, J. Chem Rev 1999, 99, 3247.
44. Alabugin, I. G.; Manoharan, M.; Peabody, S.; Weinhold, F. J Am Chem Soc 2003, 125, 5973.