Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: an ab initio self-consistent reaction field approach

Luque, F. J. ; Orozco, Modesto ; Bhadane, P. K. ; Gadre, S. R. (1994) Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: an ab initio self-consistent reaction field approach Journal of Chemical Physics, The, 100 (9). pp. 6718-6726. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v100/i9/p6718...

Related URL: http://dx.doi.org/10.1063/1.467032

Abstract

The effect of solvation, as studied by the self-consistent reaction field procedure, on the shapes, sizes, and anisotropies of eight small prototypical anions (OH-, NH-2, CH-3, CN-, SH-, N-3, NO-2, and NO-3) has been studied at the ab initio 6-31++G(d) level. Both the general molecular electrostatic potential distribution and the molecular electrostatic potential topography have been used for examining the effect of solvation. The results demonstrate both the complexity and specificity of the hydration effect on the solute charge distribution. It is observed that in general anions tend to shrink upon solvation. The molecular electrostatic potential, in general, becomes more negative and the electron density is increased upon solvation. The effect of the solvation on the chemical reactivity and anisotropy of the anions in aqueous environment is discussed.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Solvation; Shape; Size; Anisotropy; Polyatomic Molecules; Anions; Coulomb Field; Ab Initio Calculations; SCF Calculations; Hydroxyl Radicals; Nitrogen Hydrides; Methyl Radicals; Cyanogen; Hydrogen Sulfides; Nitrogen; Nitrogen Dioxide; Nitrites; Physical Properties
ID Code:86929
Deposited On:14 Mar 2012 07:55
Last Modified:14 Mar 2012 07:55

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