Studies of solvent effects on conformers of glycine molecule

Journal of Molecular Structure: THEOCHEM

Volumn 617, Issue 1-3, 2002, Pages 99-106

  Selvarengan, P ^a   Kolandaivel, P ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

Ab initio; Density functional theory; Maximum hardness principle; Polar and apolar solvents

Indexed keywords

GLYCINE; SOLVENT;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CONFORMATIONAL TRANSITION; DENSITY FUNCTIONAL THEORY; DIPOLE; HARDNESS;

EID: 84961976190     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00421-9     Document Type: Article

References (15)

1. J. Tomasi, M. Persico, Chem. Rev. 94 (1994) 2027.
2. C.J. Cramer, D.G. Truhlar, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, VCH, New York, 1994.
3. J.L. Rivail, D. Dinaldi, in: J. Leszczynski (Ed.), Computational Chemistry, Reviews of Current Trends, vol. 1, World Scientific, Singapore, 1996.
4. C. Reichardt, Solvents and Solvent Effects in Organic Chemistry, VCH, New York, 1988.
5. G. Albrecht, R.B. Corey, J. Am. Chem. Soc. 61 (1939) 1087.
6. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
7. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
8. J.P. Predew, Y. Wang, Phys. Rev. B 45 (1992) 244.
9. S. Miertus, E. Scrocco, J. Tomasi, J. Chem. Phys. 55 (1981) 117.
10. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.11.2, Gaussian Inc., Pittsburgh, PA, 2001.
11. A.G. Csázár, J. Am. Chem. Soc. 114 (1992) 9568.
12. M. Räsänen, A. Aspiala, L. Homanen, J. Murto, J. Mol. Struct. 96 (1982) 81.
13. A.G. Csázár, A. Perczel, Prog. Biophys. Mol. Biol. 71 (1999) 243.
14. K. Senthilkumar, P. Kolandaivel, Comput. Chem. 26 (3) (2002) 207.
15. R.S. Mulliken, J. Chem. Phys. 36 (1962) 3428.