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

Pacific Northwest National Laboratory

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

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

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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",

note = "Funding Information: This work is based on a suggestion by Dr. V.E.U. Costa of the Universidade Federal do Rio Grande do Sul. We acknowledge financial support from CNPq (Brazil) and IBM (Rio de Janeiro, Brazil) as well as technical assistance from LNCC (Rio de Janeiro, Brazil).",

year = "1990",

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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.

N1 - Funding Information: This work is based on a suggestion by Dr. V.E.U. Costa of the Universidade Federal do Rio Grande do Sul. We acknowledge financial support from CNPq (Brazil) and IBM (Rio de Janeiro, Brazil) as well as technical assistance from LNCC (Rio de Janeiro, Brazil).

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.

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