6533b7d3fe1ef96bd126026b
RESEARCH PRODUCT
Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules
R. Soriano Jartı́nPaolo LazzerettiI. García CuestaA. Sánchez De Merássubject
General EngineeringAromaticityaromaticityfive-membered heterocyclic moleculesConjugated systemRing (chemistry)Polarizability tensorpolarizabilityComputer Science ApplicationsComputational Mathematicschemistry.chemical_compoundDipolechemistryPolarizabilityComputational chemistryPhysics::Atomic and Molecular ClustersMoleculePhysics::Atomic PhysicsPhysics::Chemical Physicsaromaticity; polarizability; five-membered heterocyclic molecules.Benzenedescription
Extended calculations of molecular electric dipole polarizability tensor, at Hartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T)) have been carried out to investigate whether aromaticity could be related to the electric dipole polarizability of planar ring systems. The calculations prove the exaltation of the average property of conjugated molecules, which is possibly due to their easily polarizable π-electron cloud. On the other hand, theoretical out-of-plane polarizability components are smaller in benzene than in any other C$_6$H$_6$ isomer. The aromatic stabilization energies of monosubstituted five-membered conjugated cyclic molecules increase in the same direction as theoretical out-of-plane polarizabilities.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-12-22 |