Ideal gas thermodynamic properties of biphenyl

Ideal gas thermodynamic properties for biphenyl have been calculated by sta tistical thermodynamics method on the basis of available experimental data and the results of recent high-level quantum mechanical calculations. More precise information about the potential barriers to internal rotation and t he lowest vibrational frequencies made it possible to achieve the best agre ement with calorimetric results in comparison with statistical calculations published earlier. The thermodynamic functions have been also estimated us ing molecular structure, vibrational frequencies, and potential barrier hei ghts of biphenyl calculated by B3LYP/cc-pVTZ density functional method. (C) 2001 Elsevier Science B.V. All rights reserved.