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Investigation of influence of electrical induction on electrostatic interaction of atoms and molecules in solution. 1. Dependence of atomic charges in molecule from environment based on the model of FQ theory
Author(s) -
Keshtova Svetlana V.,
Keshtova Fatima M.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21259
Subject(s) - chemistry , natural bond orbital , van der waals force , molecule , atoms in molecules , electronegativity , steric effects , electron , van der waals radius , charge (physics) , ab initio , atomic orbital , computational chemistry , atomic physics , molecular physics , chemical physics , physics , quantum mechanics , density functional theory , stereochemistry , organic chemistry
A new scheme to predict the behavior of atomic charges in molecules that depend on the environment is described. This method combines some advantages of earlier techniques (i.e., partial equalization of orbital electronegativities; fluctuating charge) and new approaches (i.e., two systems of σ and π electrons considered separately, with the use of new parameters). This method has avoided mistakes in the concept of dot charges on atoms. The new technique makes it possible to apply Thole's polarizabilities and van der Waals steric radii of atoms in molecules obtained from natural bond orbital (NBO) steric analysis. The new parameters demonstrate the degree of capability of the polarizabilities of atoms and bonds show the degree of mobility of electrons at creating the bond. The validity of our approximations is proved at a qualitative level. This new method can produce results showing good agreement with the results of ab initio calculations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007