Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules.
Chapter
Publication Date:
2006
Short description:
Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules / R. S., J., I. G., C., A. S., D.M., Lazzeretti, P. - In: Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters / G. MAROULIS. - STAMPA. - AMSTERDAM : IOS Press, 2006. - ISBN 9781586036430. - pp. 431-442
abstract:
Extended calculations of molecular electric dipole polarizability tensor,atHartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T))show that the out-of-planecomponent can be used asa measure of aromaticity within the series of benzene isomers. The resultsseem to imply that theelectron cloud of planar conjugated systems in the presence of electricfield perpendicular to themolecular plane is comparatively less polarizable on increasing thearomatic character.
Iris type:
Capitolo/Saggio
Keywords:
aromaticity; molecular polarizability; benzene isomers; five-membered heterocyclic molecules
List of contributors:
R. S., Jartin; I. G., Cuesta; A. S., De Meras; Lazzeretti, Paolo
Book title:
Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters