Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods

Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods

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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/B3...

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Bibliographic Details
Main Authors: Bhawani Datt Joshi, Poonam Tandon, Sudha Jain
Format: Article
Language:English
Published: Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University 2012-12-01
Series:Bibechana
Subjects:
APTZ
ab initio
DFT
IR
Raman
MESP
Online Access:https://www.nepjol.info/index.php/BIBECHANA/article/view/7151

Internet

https://www.nepjol.info/index.php/BIBECHANA/article/view/7151

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