Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods
DOI:
https://doi.org/10.3126/bibechana.v9i0.7151Keywords:
APTZ, ab initio, DFT, IR, Raman, MESP, HOMO-LUMOAbstract
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.
DOI: http://dx.doi.org/10.3126/bibechana.v9i0.7151
BIBECHANA 9 (2013) 38-49
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