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

Authors

  • Bhawani Datt Joshi Department of Physics, University of Lucknow, Lucknow-226007, UP
  • Poonam Tandon Department of Physics, University of Lucknow, Lucknow-226007, UP
  • Sudha Jain Department of Chemistry, University of Lucknow, Lucknow-226007, UP

DOI:

https://doi.org/10.3126/bibechana.v9i0.7151

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.

DOI: http://dx.doi.org/10.3126/bibechana.v9i0.7151

BIBECHANA 9 (2013) 38-49

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Published

2012-12-06

How to Cite

Joshi, B. D., Tandon, P., & Jain, S. (2012). Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods. BIBECHANA, 9, 38–49. https://doi.org/10.3126/bibechana.v9i0.7151

Issue

Vol. 9 (2013)

Section

Research Articles

License

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