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VBSM: a solvation model based on valence bond theory.

Peifeng Su¹, Wei Wu, Casey P Kelly

¹Department of Chemistry, State Key Laboratory of Physical Chemistry of Solid Surfaces, Centre for Theoretical Chemistry, Xiamen University, Xiamen 36105, PR China.

The Journal of Physical Chemistry. A

|August 2, 2008

Summary

A new Valence Bond Solvation Model (VBSM) offers accurate solvation free energies by combining Valence Bond theory with generalized Born approximations. This computational chemistry method provides a practical alternative for studying solvent effects in chemical reactions.

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Area of Science:

Computational Chemistry
Theoretical Chemistry
Physical Chemistry

Background:

Solvation models are crucial for understanding chemical processes in solution.
Existing models like SM6 use generalized Born (GB) approximations and atomic surface tensions.
Accurate calculation of solvation free energy is essential for predicting reaction outcomes.

Purpose of the Study:

To introduce a new solvation model, Valence Bond Solvation Model (VBSM).
To combine Valence Bond (VB) theory with parameters from the SM6 solvation model.
To provide a practical computational method for assessing solvent effects on molecules and reactions.

Main Methods:

VBSM employs the generalized Born (GB) approximation for bulk electrostatics.
It incorporates cavitation, dispersion, and solvent structure (CDS) using atomic surface tensions.
A self-consistent polarization term is calculated using VB atomic charges within a GB reaction field.

Main Results:

VBSM calculates solvation free energy including polarization and geometry-dependent CDS terms.
Partial atomic charges from VBSM show good agreement with the CM4 charge model.
Calculated solvation free energies for S(N)2 and Menshutkin reactions are comparable to existing methods.

Conclusions:

The VBSM method is a viable alternative to single-configuration self-consistent field theory for solvation.
It offers accurate predictions of solvation free energies and atomic charges.
VBSM enhances the study of solvent effects in computational chemistry.