LUMO

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• Published Subscription 9 Oct 2018

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

  By 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 …

  Published in Research & Reviews : Journal of Physics · Vol. 7, Issue 3, 2018 · pp. 1–3 Read article →