NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

Joshi, Bhawani Datt; Chaudhary, Manoj Kumar

doi:10.3126/bibechana.v15i0.18385

Cited by 1 publication

(1 citation statement)

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“…Important thermodynamic properties of solids are entropy, enthalpy, heat capacity, specific heat capacity, and many more. Thermodynamics is used to analyze the effect of temperature on chemical reactions, the stability of the molecule, binding properties of biologically active molecules with protein, and physicochemical properties [43][44][45]. In this study, we have focused on the variation of thermodynamic parameters: heat capacity ( ), entropy ( ) and enthalpy ( ) as a function of temperature in the range 50K to 400K.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Quantum Chemical Calculation and DFT Study of Sitagliptin: Insight from Computational Evaluation and Docking Approach

2020

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This study aims to explore the structural and chemical behavior of sitagliptin using density functional theory (DFT). The chemical reactivity has been studied in terms of MEP, HOMO-LUMO energy gap, Hirshfeld charge, and global and local reactivity descriptors. Thermodynamic parameters like entropy, enthalpy and specific heat capacity and, nonlinear optical (NLO) properties have been analysed. Higher value of the first hyperpolarizability than that of urea show its potential use as NLO material. Intra-molecular Hydrogen bonding and topological parameters at the bond critical point (BCP) of title molecule have been studied by using the quantum theory of atoms in molecules (QTAIM) approach. The bond of 2.3777 Å between H42…N11 is noticed to be strongest one. The pharmacological behavior and protein-ligand interaction of the title molecule have been investigated in terms of drug-likeness and molecular docking which motivates that the amine and carbonyl group bind with the amino acid of the protein.

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Section: Thermodynamic Propertiesmentioning

confidence: 99%