Journal of Physical Chemistry, Vol.99, No.34, 12790-12796, 1995
Polarizabilities of Aromatic 5-Membered Rings - Azoles
Ab initio, electron correlated calculations of dipole moments and static dipole polarizabilities are reported for ten heteroaromatic five-membered rings : pyrrole, pyrazole, imidazole, all four triazoles, both tetrazole tautomers, and the hypothetical pentazole. They are expected to be accurate to within 5%. Structural isomerism affects the dipole moments strongly but the dipole polarizabilities are rather insensitive to it. Uncoupled Hartree-Fock calculations indicate that only about half the polarizability comes from the pi-electrons. Simple empirical formulas correlate the calculated polarizabilities quite well. Aromaticity scales based on polarizabilities are discussed.
Keywords:GAUSSIAN-BASIS SETS;GAS-PHASE;MOLECULAR-STRUCTURE;ELECTRON CORRELATION;DIPOLE POLARIZABILITIES;POLYATOMIC-MOLECULES;PERTURBATION-THEORY;AQUEOUS-SOLUTION;HYPERPOLARIZABILITIES;TAUTOMERISM