Vibrational Analysis of Phenol and Its Chloro-Substituted Derivatives in Low-Temperature Argon Matrices by Density Functional Theory

Dependence on Number and Position of Chlorine Atoms

Abstract

Infrared spectra of phenol and its chloro-substituted derivatives in low-temperature argon matrices were measured with an FTIR spectrophotometer. The observed spectra were analyzed with an aid of density functional theory where the B3LYP/6-31G* calculation level was used. A comparison between observed and calculated vibrational wavenumbers showed that the consistency depends on number and position of chlorine atoms.