Vibrational Spectroscopic Studies, NMR and NBO Calculations of 3-Hydroxy BenzylidyneTrifluoride
نویسندگان
چکیده
Studies of benzylidyne and its derivatives are of great interest due to their biological, pharmaceutical and industrial importance. In the present investigation, the vibrational wave numbers, geometrical parameters, modes of vibrations, minimum energy, NBO and 1H and 13C NMR chemical shifts of 3-Hydroxy benzylidyne Trifluoride (3HBT) are calculated with DFT/ B3LYP level of theory with 6-31+G(d) and 6-31++G(d) basis sets. The FT-IR spectrum of 3HBT is recorded in the range of 4000–400 cm and the FT-Raman spectrum is recorded in the 3500–50 cm Stokes region. The systematic comparison of the results from DFT theory with results of experiments has shown that the method using B3LYP functional is the most promising in providing correct vibrational wave numbers.
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