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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)182-186
Number of pages5
JournalChemical Physics Letters
Volume175
Issue number3
DOIs
Publication statusPublished - Dec 4 1990

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Ab initio charge distribution in tetracyclic norbornyl derivatives'. Together they form a unique fingerprint.

  • Cite this