화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.103, No.48, 10009-10014, 1999
Quadrupole and octopole moments of heteroaromatic rings
Ab initio, second-order, M phi ller-Plesset perturbation theory calculations of quadrupole and octopole moments are reported for 36 different 6 pi-electron monocycles: benzene, 12 azines, pyrrole, 9 azoles, furan, 9 oxazoles, borazine, boroxine, and 1,2,4,3,5-trioxadiborole. Agreement with the limited experimental and computational data available is generally good.