MESP
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Ab Initio and Density Functional Theory Studies on D-Serine
Abstract: The Hartee-Fock and density functional method (B3LYP) with 6–311++G (d, p) basis set were employed to study the structural and spectroscopic properties of amino acid D-serine in ground state. The structural and vibrational parameters of amino acid D-serine were obtained using optimised conformer. Using Vibrational Energy Distribution Analysis (VEDA) 4 program and theoretically obtained FTIR and FT-Raman data complete assignment of vibrations and analysis of fundamental modes of the compound …
Published in Research & Reviews : Journal of Physics · Vol. 9, Issue 3, 2020 · pp. 29–45 Read article
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Structural, Electronic and Thermodynamical properties of 6-ethoxybenzo[d][1,3]oxathiol-2-one: A Theoretical Approach
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