Thermodynamic Properties of Polychlorinated Biphenyls in the Gas Phase

摘要

The molecular structures,vibrational frequencies,and internal rotational potentials of 209 polychlorinated biphenyls were computed at the B3LYP/6-31G(d,p) density functional theory level.Standard entropies,Sdeg(T),heat capacities,Cdeg_p(T),and enthalpies,Hdeg(T)-Hdeg(0) (100 K