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

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Charge distribution
charge distribution
alcohols
Alcohols
Derivatives
Atoms
Geometry
geometry
atoms

ASJC Scopus subject areas

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

Cite this

Ab initio charge distribution in tetracyclic norbornyl derivatives. / Seidl, Peter Rudolf; de M. Carneiro, J. W.; Tostes, José Glauco R; Taft, C. A.; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 175, No. 3, 04.12.1990, p. 182-186.

Research output: Contribution to journal › Article

Seidl, PR, de M. Carneiro, JW, Tostes, JGR, Taft, CA & Dupuis, M 1990, 'Ab initio charge distribution in tetracyclic norbornyl derivatives', Chemical Physics Letters, vol. 175, no. 3, pp. 182-186. https://doi.org/10.1016/0009-2614(90)85539-O
Seidl PR, de M. Carneiro JW, Tostes JGR, Taft CA, Dupuis M. Ab initio charge distribution in tetracyclic norbornyl derivatives. Chemical Physics Letters. 1990 Dec 4;175(3):182-186. https://doi.org/10.1016/0009-2614(90)85539-O
Seidl, Peter Rudolf ; de M. Carneiro, J. W. ; Tostes, José Glauco R ; Taft, C. A. ; Dupuis, Michel. / Ab initio charge distribution in tetracyclic norbornyl derivatives. In: Chemical Physics Letters. 1990 ; Vol. 175, No. 3. pp. 182-186.
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