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

Full Text PDF

IMPORTANT 

Submit paper at ijasret@gmail.com

Paper Submission Open For September 2020
UGC indexed  2017-2019
Last date for paper submission 30 September , 2020
Deadline Submit Paper any time
Publication of Paper Within 01-02 Days after completing all the formalities
Paper Submission Open For online Conference 
Publication Fees(6 Authors) Rs.1000    (Up to 06 Authors)