The Molecular Mechanics of Quantized Valence Bonds (original) (raw)
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.
Access this article
Subscribe and save
- Get 10 units per month
- Download Article/Chapter or eBook
- 1 Unit = 1 Article or 1 Chapter
- Cancel anytime Subscribe now
Buy Now
Price excludes VAT (USA)
Tax calculation will be finalised during checkout.
Instant access to the full article PDF.
Similar content being viewed by others
Author information
Authors and Affiliations
- Department of Chemistry, City College of C.U.N.Y., New York, NY 10031 (box@scisun.sci.ccny.cuny.edu), , , , ,
Vernon G. S. Box
Authors
- Vernon G. S. Box
You can also search for this author inPubMed Google Scholar
Additional information
Received: 15 July 1996 / Accepted: 18 February 1997 / Published: 12 March 1997
Rights and permissions
About this article
Cite this article
Box, V. The Molecular Mechanics of Quantized Valence Bonds.J Mol Med 3, 124–141 (1997). https://doi.org/10.1007/s008940050026
- Issue Date: March 1997
- DOI: https://doi.org/10.1007/s008940050026