ISSN (Online) : 2456 - 0774

Email : ijasret@gmail.com

ISSN (Online) 2456 - 0774

NBO ANDTOPOLOGY (MESP, ELF, LOL) ANALYSIS OF  2-HYDROXYPROPANAMIDE


Abstract


Abstract: In the present work, the optimizedmolecular geometry of 2-Hydroxypropanamide calculated by DFT/B3LYP method with6-31 G(d,p)  basis set has beencomputationally investigated for its fundamental reactive properties  by a combination of density functional theory(DFT) calculations. Natural bond orbital analysis (NBO) has been performed ontitle compound using B3LYP/6-31 G(d,p) levels in order to elucidateintermolecular hydrogen bonding, intermolecular charge transfer (ICT) anddelocalization of electron density. Total and partial density of states (TDOSand PDOS) plots were presented. Besides frontier molecular orbitals (FMO),MESP, electron localization function (ELF) and localized orbital locator (LOL)analysis were performed. Energy gap ( E), electronegativity (χ),chemical potential (  µ ), globalhardness (η),  softness (S)  electrophilicity (ω) and thermodynamicproperties of the title compound were also calculated.

Keywords: 2-Hydroxypropanamide:; DFT; NBO;MESP;ELF,LOL

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