Abstract
Extensive quantum chemical calculations were carried out for the molecule with B3LYP/6311G++(d,p) level of theory. The molecular packing of the crystal is stabilized by CH…N and CH…O interactions and those interactions were investigated through Hirshfeld surface analysis. Aspherical distribution of charges was estimated using Hansen-Coppens multipole formalism and the effect of temperature on charge density was analyzed. Bader’s AIM theory was used to perform the topological analysis of electron density which disclose the strength and nature of atom-atom interaction. Stability of the molecule arising from hyper conjugative interactions and charge delocalization was examined using Natural Bond Orbital analysis and it also confirms the existence of CH…N and CH…O hydrogen bonds. Frontier Molecular Orbital analysis was carried out and the molecule is found to be a good electrophile with the electrophilicity index of 9.7349 eV. Molecular Electrostatic Potential was used to identify the possible reactive locations of the molecule.
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