DFT and quantum chemical investigation of molecular properties of substituted pyrrolidinones
作者： Mohammed Bouklah , Houria Harek , Rachid Touzani , Belkheir Hammouti , Yahia Harek
DOI: 10.1016/J.ARABJC.2010.08.008
关键词:
摘要: 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 (OETA); (2-pyridin-4-yl-ethyl]thio}acetic (PTA) pyridine (PY) have been calculated with Gaussian 94 Hybrid B3LYP functional density 6-31G* basis set. Moreover, the electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO) energy densities investigated.
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