화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.39, 8922-8925, 2001
Dispersed fluorescence spectra and ab initio calculations of o-cyanophenol
The vibronic spectrum of o-cyanophenol has been measured up to 2000 cm(-1) above the electronic origin at 33954 cm(-1) with laser-induced fluorescence spectroscopy. The electronic ground-state frequencies were determined using dispersed fluorescence spectroscopy and the assignment was supported by ab initio calculations on the MP2 level and DFT calculations using B3LYP. Additional CASSCF calculations have been carried out for theoretical description of the S, state.