Activity and Reactivity Analysis of 4,4'-Dihydroxydiphenyl ether in Water Environment Based on Theoretical Calculation

Abstract

Using the PCM/B3LYP method with the 6-31+G(d,p) basis set by Gaussian 09, the configuration of 4,4'-dihydroxydiphenyl ether in water was optimized, then the distribution of electrostatic potential, frontier molecule orbital (energy gap for transition) and reactivity descriptors were obtained by calculation and graphical analysis to analyze the activity and reactivity of 4,4'-dihydroxydiphenyl ether in water environment. The results have shown that: the 4,4'-dihydroxydiphenyl ether is found to be useful to both bond electrophilic and electrophobic group in water, especially the electrophilic ones; the energy gap for first-level transition of 4,4'-dihydroxy diphenyl ether is 0.36117 a.u, reflecting the low reactivity relatively.