Calculation of vibrational spectra for cyanobiphenyl liquid crystals

Density functional theory, B3-LYP with the 6-31G* basis set was applied to study the structures and vibrational infrared (IR) spectra of biphenyl deri vatives. The calculated force fields were scaled using the scaled quantum m echanical force field method. The predicted vibrational frequencies were co mpared with the experimental IR and Raman spectra (500-4000 cm(-1)). The sp ectra were interpreted and vibrational assignments were reported. This stud y shows that the scaled density functional force field approach enables, th rough the transferability of scale factors, good interpretation of vibratio nal spectra of large molecules. (C) 2001 Elsevier Science B,V. All rights r eserved.