Low-energy vibrational spectra of flexible diphenyl molecules: biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene?

Physical Chemistry Chemical Physics Pub Date: 2014-09-02 DOI: 10.1039/C4CP03278K

Abstract

Gas phase absorption far-infrared (FIR) spectra of six flexible hydrocarbon molecules containing two phenyl groups –biphenyl, diphenylmethane, bibenzyl and 2-, 3-, 4-phenyltoluene– are reported for the first time, allowing an accurate determination of most of their active low-frequency vibrational modes. DFT calculations have been carried out at the harmonic and perturbative anharmonic levels to predict the vibrational spectra of these molecules and unambiguously assign observed vibrational modes.

Graphical abstract: Low-energy vibrational spectra of flexible diphenyl molecules: biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene
Recommended Literature