Molecular calculations with the nonempiricalab initioMODPOT,VRDDO, andMODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH?OC6H5]? molecular complex:Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps

Autor: W. A. Sokalski, Herbert E. Popkie, P. C. Hariharan, Joyce J. Kaufman, Carlo Petrongolo
Rok vydání: 1980
Předmět:
Zdroj: International Journal of Quantum Chemistry. 18:173-184
ISSN: 1097-461X
0020-7608
DOI: 10.1002/qua.560180124
Popis: The transport of C6H5O− (or similarly charged moieties) through a lipoidal membrane may possibly be facilitated by forming complexes with the neutral compound. Thus, theoretical studies were performed on the model [C6H5OH OC6H5]− molecular complex to obtain some information concerning the possible molecular and electronic structure of such complexes. Ab initioMODPOT/VRDDO SCF calculations were carried out on the neutral-anion dimer [C6H5OH OC6H5] to optimize the equilibrium geometry. Electrostatic molecular potential contour maps have been generated from the ab initioMODPOT/VRDDO results in the molecular plane and in the plane perpendicular to the molecular plane and intersecting the hydrogen bond O HO. Difference maps have also been generated showing the change of potential on complex formation. There is a decrease of electrostatic interactions of the phenoxide anion upon complex formation with the neutral phenol. Counterpoise corrections for basis set size could not be made since calculation of the phenoxide anions in the basis set of the phenol plus the phenoxide anion led to an excited state for the phenoxide anion. This behavior is somewhat similar to that occurring in the stabilization method for excited states of negative ions as the size of the basis set is increased.
Databáze: OpenAIRE
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