Ab initio charge distribution in tetracyclic norbornyl derivatives

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

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

Ab initio charge distribution in tetracyclic norbornyl derivatives

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

Department of Chemical and Biological Engineering

Instituto Militar de Engenharia
Universidade Federal Fluminense
Centro Brasileiro de Pesquisas Físicas

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

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
State	Published - Dec 4 1990

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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, \{J. W.\} and Tostes, \{Jos{\'e} Glauco R.\} and Taft, \{C. A.\} and M. Dupuis",

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doi = "10.1016/0009-2614(90)85539-O",

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T1 - Ab initio charge distribution in tetracyclic norbornyl derivatives

AU - Seidl, Peter Rudolf

AU - de, J. W.

AU - Tostes, José Glauco R.

AU - Taft, C. A.

AU - Dupuis, M.

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 - https://www.scopus.com/pages/publications/0011540425

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

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

M3 - Article

AN - SCOPUS:0011540425

SN - 0009-2614

VL - 175

SP - 182

EP - 186

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Ab initio charge distribution in tetracyclic norbornyl derivatives

Abstract

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