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Research & Reviews : Journal of Physics

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

  1. 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 propertyCite this ArticleAnil 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

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