Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
作者： Rubarani P. Gangadharan , S. Sampath Krishnan
DOI: 10.12693/APHYSPOLA.125.18
关键词:
摘要: The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set Gaussian program. results from natural bond orbital analysis have been analyzed in terms hybridization atoms and electronic title molecule. stability molecule arising hyper conjugative interactions, charge delocalization has using analysis. electron based local reactivity descriptors such as Fukui functions were calculated. dipole moment (μ) polarizability (α), anisotropy (∆α) rst order hyperpolarizability (βtot) reported.
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