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Abstract
Perphenazine has shown great promise in inhibiting the human immuno deficiency virus
and in reducing mortality among AIDS patients. Fourier transform infra red spectrum
was recorded and analyzed. Making use of the recorded data, the vibrational
assignments are made and analysis of the observed fundamental bands of molecule is
carried out. The experimental determinations of vibrational frequencies are compared
with those obtained theoretically from Semi empirical, ab initio and DFT quantum
mechanical calculations using semi emperical/PM3, ab-initio/6-311++G* , and
B3LYP/6-311++G* methods. The spectra exhibit distinct features originating from low
frequency vibrational modes caused by intra-molecular motion. The normal modes of
vibrations obtained from ab initio and DFT (B3LYP) calculations are in good agreement
with the experimentally observed data. Comparison of the simulated spectra provides
important information about the ability of the computational method (B3LYP) to describe
the vibrational modes.
Table 1 Principal Experimental and Calculated IR Signals (cm-1) and their Assignments in Perphenazine
4000
3500
Calculated Wavenumbers
3000
2500
2000
1500
1000
500
0
0 500 1000 1500 2000 2500 3000 3500 4000
Experimental Wavenumbers
Exp Vs PM3
Exp Vs DFT
Exp Vs Ab-initio
References