화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.48, 11439-11442, 2000
On the distribution of local molecular symmetry in crystals
Application of the continuous symmetry measure to several hundred crystals that contain benzene, dichloromethane, chloroform, and acetone shows that the probability of finding the structures of these molecules distorted decreases exponentially with the amount of symmetry lowering. The implications of this trend are discussed in terms of B3LYP/6-31G* calculations and Boltzmann population.