- Tytuł:
- Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
- Autorzy:
-
Gangadharan, Rubarani
Sampath Krishnan, S. - Powiązania:
- https://bibliotekanauki.pl/articles/1205799.pdf
- Data publikacji:
- 2014-01
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
33.20.Tp
31.15.Ae
31.15.Ar
31.15.Ew - Opis:
- 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 (Δ α) and first order hyperpolarizability $(β_\text{tot})$ of the molecule have been reported.
- Źródło:
-
Acta Physica Polonica A; 2014, 125, 1; 18-22
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł