TY - JOUR
T1 - Electrostatic interactions as a factor in the determination of the HOMO in the liquid state
AU - Marcos, Enrique Sanchez
AU - Maraver, Joaquin
AU - Ruiz-Lopez, Manuel F.
AU - Bertran, Juan
PY - 1986/1/1
Y1 - 1986/1/1
N2 - An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute- solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and ab in itio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.
AB - An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute- solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and ab in itio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.
UR - https://www.scopus.com/pages/publications/59349104994
U2 - 10.1139/v86-388
DO - 10.1139/v86-388
M3 - Article
SN - 0008-4042
VL - 64
SP - 2353
EP - 2358
JO - Canadian Journal of Chemistry
JF - Canadian Journal of Chemistry
IS - 12
ER -