ORIGINAL PAPER

Molecular modeling annual

, Volume 3, Issue 3, pp 124-141

The Molecular Mechanics of Quantized Valence Bonds

  • Vernon G. S. BoxAffiliated withDepartment of Chemistry, City College of C.U.N.Y., New York, NY 10031 (box@scisun.sci.ccny.cuny.edu)

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Abstract

A new force field, Quantized Valence Bonds′ Molecular Mechanics (QVBMM) has been included in the molecular modeling program STR3DI.EXE. The QVBMM force field successfully embraces and implements all of the pivotal concepts in VSEPR theory and uniquely integrates lone pairs into molecular mechanics. QVBMM facilitates a detailed analysis of the stereo-electronic effects that contribute to the structural and conformational preferences of organic molecules in their ground states, including those molecules that possess the common heteroatoms. The design, parameterization and application of the force field to a few representative molecules is discussed. The anomeric effect is also briefly examined.

Keywords: Molecular mechanics force field lone pair interactions VSEPR anomeric effect