Structural, Electronic and Thermodynamical properties of 6-ethoxybenzo[d][1,3]oxathiol-2-one: A Theoretical Approach

Authors

  • Anil Kumar Department of Physics and Electronics Dr R M L Avadh University, Faizabad-224001 Uttar Pradesh, India

DOI:

https://doi.org/10.37591/rrjophy.v7i3.1216

Keywords:

DFT, HOMO, LUMO, MESP, Electronic property

Abstract

 

This paper has presented a complete theoretical study of 6-ethoxybenzo[d][1,3]oxathiol-2-one with the help of combination of DFT/B3LYP method and 6-311++G(d, p) basis set. Electronic properties have been calculated with the help of HOMO-LUMO plot. The reactivity of molecule using various descriptors such as, local softness, electrophilicity, electronegativity, hardness, HOMO-LUMO gaps are calculated and discussed.

 

Keywords: DFT, HOMO, LUMO, MESP, electronic property

Cite this Article

Anil Kumar. Structural, Electronic and Thermodynamical Properties of 6-ethoxybenzo[d][1,3]oxathiol-2-one: A Theoretical Approach. Research & Reviews: Journal of Physics. 2018; 7(3): 1–3p

Author Biography

  • Anil Kumar, Department of Physics and Electronics Dr R M L Avadh University, Faizabad-224001 Uttar Pradesh, India

    Assistant Professor,

    Department of Physics and Electronics
    Dr R M L Avadh University, Faizabad-224001
    Uttar Pradesh, India

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Published

2018-10-09

Issue

Vol. 7 No. 3 (2018)

Section

Research Article

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