Ab initio charge distribution in tetracyclic norbornyl derivatives

Peter Rudolf Seidl; J. W. de M. Carneiro; José Glauco R Tostes; C. A. Taft; Michel Dupuis

doi:10.1016/0009-2614(90)85539-O

Ab initio charge distribution in tetracyclic norbornyl derivatives

Peter Rudolf Seidl, J. W. de M. Carneiro, José Glauco R Tostes, C. A. Taft, Michel Dupuis

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

4 Citations (Scopus)

Abstract

Ab initio calculations using the 4-31 G basis set and optimized geometries by MM2 are used to investigate the charge distribution in two tetracyclic unsaturated alcohols containing norbornyl units. The calculated net charges reflect non-bonded compression by atoms that are close in space although several bonds distant. Evidence for a steric effect due to a double bond is presented.

Original language	English
Pages (from-to)	182-186
Number of pages	5
Journal	Chemical Physics Letters
Volume	175
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(90)85539-O
Publication status	Published - Dec 4 1990

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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Seidl, P. R., de M. Carneiro, J. W., Tostes, J. G. R., Taft, C. A., & Dupuis, M. (1990). Ab initio charge distribution in tetracyclic norbornyl derivatives. Chemical Physics Letters, 175(3), 182-186. https://doi.org/10.1016/0009-2614(90)85539-O

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AU - Dupuis, Michel

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