SCF CI PPP study of the electronic structure of bromo derivatives of isomeric 1,5-, 1,6- and 4,6-benzo[h]naphthyridines

For six isomeric bromo 1,5-, 1,6- and 4,6-benzo[h]naphthyridines (bn) 1–6 and three dibromo derivatives 7–9, the electronic structure, wave number, oscillator strength values and dipole moments have been calculated by SCF CI PPP methods, also using the HMO approximation for comparison purposes. The...

Full description

Saved in:
Bibliographic Details
Published in:Spectrochimica acta. Part A: Molecular spectroscopy 1990, Vol.46 (5), p.767-774
Main Authors: Mianowska, Barbara, Śliwa, Wanda
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:For six isomeric bromo 1,5-, 1,6- and 4,6-benzo[h]naphthyridines (bn) 1–6 and three dibromo derivatives 7–9, the electronic structure, wave number, oscillator strength values and dipole moments have been calculated by SCF CI PPP methods, also using the HMO approximation for comparison purposes. The calculated oscillator strength and wave number values were compared with the experimental data of ultraviolet spectroscopy; also comparison of the ultraviolet spectra of 1–9 with those of unsubstituted bn has been made. Plots of the calculated and observed wave number values of the investigated compounds show good correlation.
ISSN:0584-8539
DOI:10.1016/0584-8539(90)80034-V