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

Fingerprint

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 journalArticle

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.
@article{3dc8ae1684334181a5a33012d2dbf2e6,
title = "Ab initio charge distribution in tetracyclic norbornyl derivatives",
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.",
author = "Seidl, {Peter Rudolf} and {de M. Carneiro}, {J. W.} and Tostes, {Jos{\'e} Glauco R} and Taft, {C. A.} and Michel Dupuis",
year = "1990",
month = "12",
day = "4",
doi = "10.1016/0009-2614(90)85539-O",
language = "English",
volume = "175",
pages = "182--186",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Ab initio charge distribution in tetracyclic norbornyl derivatives

AU - Seidl, Peter Rudolf

AU - de M. Carneiro, J. W.

AU - Tostes, José Glauco R

AU - Taft, C. A.

AU - Dupuis, Michel

PY - 1990/12/4

Y1 - 1990/12/4

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0011540425&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011540425&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(90)85539-O

DO - 10.1016/0009-2614(90)85539-O

M3 - Article

VL - 175

SP - 182

EP - 186

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -