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

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

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

Pacific Northwest National Laboratory

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 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

Fingerprint

ASJC Scopus subject areas

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

Cite this

Seidl, P. R., de M. Carneiro, J. W., Tostes, J. G. R., Taft, C. A., & Dupuis, M. (1990). Ab initio charge distribution in tetracyclic norbornyl derivatives. Chemical Physics Letters, 175(3), 182-186. https://doi.org/10.1016/0009-2614(90)85539-O

@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 = dec

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

AN - SCOPUS:0011540425

VL - 175

SP - 182

EP - 186

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -

Access to Document

10.1016/0009-2614(90)85539-O