Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol

By Rubarani P. Gangadharan, S. Krishnan. 2014

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The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported.

Subfields: Electronic, Optical and Magnetic Materials, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/9af0cacce5dc4dfa53f3c456079ee35a7c71f807