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Solubility Studies of Haloglycine by Quantum Mechanical Method
Corresponding Author(s) : S. Sampath Krishnan
Asian Journal of Chemistry,
Vol. 25 No. 4 (2013): Vol 25 Issue 4
Abstract
Quantum mechanical solvation analysis account for electric and electro static components of solvation by microscopic surface tension. The polarizable continuum solvation model (PSCM) is extended to the compounds of haloglycine. The free energy of solvation of the compounds is discussed. The effects of dispersion energy, repulsion energy are calculated. The dipole moments and cavities are calculated and discussed.
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- D. Xu, M. Jiang and Z. Tan, Acta Chem. Sin., 41, 570 (1983).
- V. Sathyanarayanamoorthi, U. Ponnambalam, S. Gunasekar and V. Kannappan. J. Mol. Liq., 129 181 (2006).
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- U. Rothlisberger, P. Carloni, K. Doclo and M. Parrinello, J. Biol. Inorg. Chem., 5, 236 (2000).
- Q. Cui and M. Karplus, J. Am. Chem. Soc., 124, 3093 (2002).
- V. Sathanarayanamoorthi, U. Ponnambalam, S. Gunasekar and V. Kannappan, J. Mol. Liq., 112, 157 (2004).
- E. Cuhero, F.J. Lique, M. Orozeo and J.L. Gao, J. Phys. Chem. B, 107, 1664 (2003).
- P. Minget, J.D. Thomson, C.J. Cramer and D.G. Truhlar, J. Phys. Chem. A, 106, 5160 (2002).
- V. Sathayanarayanamoorthi, U. Ponnambalam, S. Gunasekar and V. Kannappan, J. Mol. Liq., 129, 181 (2006).
- S. Mahalakshmi, V. Sathyanarayanamoorthi and V. Kannappan, J. Mol. Liquids, 139, 43 (2008).
- M. Seefelder, M. Henlius, H. Qnast, W.D. Edwards, J.R. Armantront, R.V. Williams, C.J. Cramer, A.C. Goren, D.A. Hrovat and M.T. Borden, J. Org. Chem., 70, 3437 (2005).
- J. Gao and X. Xia, Science, 258, 631 (1992).
- J. Langlet, P. Claverie, J. Caillet and A. Pullman, J. Phys. Chem., 92, 1617 (1988).
- R.A. Pierotti, J. Chem. Phys., 69, 281 (1965).
References
D. Xu, M. Jiang and Z. Tan, Acta Chem. Sin., 41, 570 (1983).
V. Sathyanarayanamoorthi, U. Ponnambalam, S. Gunasekar and V. Kannappan. J. Mol. Liq., 129 181 (2006).
C. Alhambra, J. Corchado, M.L. Sanchez, J. Gao and J. Truhlar, J. Am. Chem. Soc., 122, 8197 (2000).
U. Rothlisberger, P. Carloni, K. Doclo and M. Parrinello, J. Biol. Inorg. Chem., 5, 236 (2000).
Q. Cui and M. Karplus, J. Am. Chem. Soc., 124, 3093 (2002).
V. Sathanarayanamoorthi, U. Ponnambalam, S. Gunasekar and V. Kannappan, J. Mol. Liq., 112, 157 (2004).
E. Cuhero, F.J. Lique, M. Orozeo and J.L. Gao, J. Phys. Chem. B, 107, 1664 (2003).
P. Minget, J.D. Thomson, C.J. Cramer and D.G. Truhlar, J. Phys. Chem. A, 106, 5160 (2002).
V. Sathayanarayanamoorthi, U. Ponnambalam, S. Gunasekar and V. Kannappan, J. Mol. Liq., 129, 181 (2006).
S. Mahalakshmi, V. Sathyanarayanamoorthi and V. Kannappan, J. Mol. Liquids, 139, 43 (2008).
M. Seefelder, M. Henlius, H. Qnast, W.D. Edwards, J.R. Armantront, R.V. Williams, C.J. Cramer, A.C. Goren, D.A. Hrovat and M.T. Borden, J. Org. Chem., 70, 3437 (2005).
J. Gao and X. Xia, Science, 258, 631 (1992).
J. Langlet, P. Claverie, J. Caillet and A. Pullman, J. Phys. Chem., 92, 1617 (1988).
R.A. Pierotti, J. Chem. Phys., 69, 281 (1965).