NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

  • Bhawani Datt Joshi Tribhuvan University Siddhanath Science Campus, Mahendranagar
  • Manoj Kumar Chaudhary Department of Physics, Amrit Sc. Campus, Tribhuvan University
Keywords: APTZ, DFT, NBO, Nonlinear optical and thermodynamic properties

Abstract

In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level employing 6-311++G(d,p) basis set. NBO analysis reveals that the intra- intermolecular charge transfer occurs within the molecule leading to the stabilization. The predicted nonlinear optical properties (NLO) like; polarizability and first hyperpolarizabiliy support that the molecule could attract the interests for future investigation.

BIBECHANA 15 (2018) 131-139

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Abstract
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Published
2017-12-19
How to Cite
Joshi, B., & Chaudhary, M. (2017). NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide. BIBECHANA (Journal of Physical Sciences), 15, 131-139. https://doi.org/10.3126/bibechana.v15i0.18385
Section
Research Article