화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.21, 8752-8757, 1996
Polarizabilities of Oxazoles - Ab-Initio Calculations and Simple-Models
Ab initio, electron correlated calculations of the equilibrium geometries, dipole moments, and static dipole polarizabilities are reported for 10 heteroaromatic five-membered rings : furan, oxazole, isoxazole, all four oxadiazoles, both oxatriazoles, and oxatetrazole. Our geometries and dipole moments agree well with available experimental microwave determinations. The polarizabilities 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 as much as half the polarizability comes from the sigma-electrons. Simple empirical formulas based upon atom- and bond-additive models correlate the calculated polarizabilities of 20 five-membered heteroaromatic rings (10 azoles and 10 oxazoles) quite well.