A quantitative structure-property relationship study on laser-induced Kerr constants for pure liquids

Ab initio optimizations at HF/6-31G* level and subsequent electrostatic potential calculations have been performed for a group of 53 liquid molecules. Linear correlation of laser-induced Kerr constants for these pure liquids to the theoretical descriptors has been established by using multiple regression, the relationship can be expressed as follows: B-rel = -8.0646 epsilon (LUMO) + 3.6827 epsilon (HOMO) + 0.8000 mu + 0.5481 V-min + 3.6017 (N=53, R= 0.9775, Sd=0.1408, F=257.66, P<0.0000). The signification of each quantity has been analyzed from the viewpoints of interactions between the laser beams and the liquid molecules as well as intermolecular interactions of the pure liquids.