Modeling of infrared spectrum of 2-(2'-hydroxyphenyl)benzoxazole with a composite DFT method

Abstract

Infrared spectrum of a molecule of 2-(2'-hydroxyphenyl)benzoxazole is modeled with composite calculations including density functional theory method, dispersion correction, geometrical counterpoise correction and adjustment of the basis set. It is found that the composite method noticeably improves agreement with the experimental spectrum in comparison with the results obtained with the density functional method using a relatively small basis set. The composite method reproduces the bands observed in the spectrum at 685 and 708 cm^-1 which are assigned to the vibrations involving out-of-plane motion of the bond OH.