%0 Journal Article
%T Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods
%A Bhawani Datt Joshi
%A Poonam Tandon
%A Sudha Jain
%J BIBECHANA
%P 38-49
%@ 2382-5340
%D 2013
%R 10.3126/bibechana.v9i0.7151
%X 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.
%K APTZ
%K ab initio
%K DFT
%K IR
%K Raman
%K MESP
%K HOMO-LUMO
%U http://nepjol.info/index.php/BIBECHANA/article/view/7151