DFT and quantum chemical investigation of molecular properties of substituted pyrrolidinones

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Abstract

The DFT, quantum-chemical calculations and thermodynamics parameters of 1-{2-[(2-hydroxyethyl)thio]ethyl}pyrrolidin-2-one (HTEP); [2-(2-oxo-pyrrolidin-1-yl)-ethyl]-phosphonic acid diethyl ester (EOEP); {[2-(2-oxopyrrolidin-1-yl)ethyl]thio}acetic acid (OETA); (2-pyridin-4-yl-ethyl]thio}acetic acid (PTA) and pyridine (PY) have been calculated with Gaussian 94 and Hybrid B3LYP functional density with 6-31G* basis set. Moreover, the electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied orbital (LUMO) energy and molecular densities have been investigated. © 2010.

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Bouklah, M., Harek, H., Touzani, R., Hammouti, B., & Harek, Y. (2012). DFT and quantum chemical investigation of molecular properties of substituted pyrrolidinones. Arabian Journal of Chemistry, 5(2), 163–166. https://doi.org/10.1016/j.arabjc.2010.08.008

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