Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
Rubarani P. Gangadharana and S. Sampath Krishnanb
aDepartment of Physics, Rajalakshmi Engineering College, Chennai 602105, India
bDepartment of Applied Physics, Sri Venkateswara College of Engineering, Chennai 602105, India
Received: July 2, 2013; In final form: November 22, 2013
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The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31 G(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 (Δ α) and first order hyperpolarizability (βtot) of the molecule have been reported.

DOI: 10.12693/APhysPolA.125.18
PACS numbers: 33.20.Tp, 31.15.Ae, 31.15.Ar, 31.15.Ew