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

Anil Kumar

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


Keywords


DFT, HOMO, LUMO, MESP, Electronic property

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

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