The theoretical investigation of HOMO, LUMO, thermophysical properties and QSAR study of some aromatic carboxylic acids using HyperChem programming
Open Access
- 28 June 2019
- journal article
- Published by International Journal of Chemistry and Technology in International Journal of Chemistry and Technology
- Vol. 3 (1) , 26-37
Abstract
Growing the molecular mechanism of chemicals, thermochemical and biological interactions is considered as the ultimate goal of computational chemistry. Some thermodynamic parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and QSAR (quantitative structure activity relationship) properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass, and reactivity properties of molecules like HOMO (the highest occupied molecular orbital), LUMO (the lowest unoccupied molecular orbital), HUMO (the highest unoccupied molecular orbital )-LUMO gap, ionization potential and electron affinity were determined using the HyperChem 8.0.10 program. The computed QSAR parameters have a significant role in the estimation of the biological activity and metabolism in the human body.Keywords
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