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BIBECHANA 2013
Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methodsDOI: 10.3126/bibechana.v9i0.7151, PP. 38-49 Keywords: APTZ,ab initio,DFT,IR,Raman,MESP,HOMO-LUMO Abstract: In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital energy gap for the 10-Acetyl-10H-phenothiazine 5-oxide (APTZ) molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) method employing 6-311++G(d,p) basis set. The calculated IR and Raman spectra with their intensities, molecular electrostatic potential (MESP) surface and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) plot have been given.
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