TY - JOUR
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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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 -