Molecular orbital interpretation of the ultra-violet absorption spectra of unconjugated aliphatic nitramines
- 1 January 1969
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Transactions of the Faraday Society
- Vol. 65, 904-914
- https://doi.org/10.1039/tf9696500904
Abstract
A VE.SCF.CI. calculation of the excited states of nitramide, N-methyl nitramine, and N,N-dimethyl nitramine has been carried out. The assignments for the latter two have been extended to other unconjugated, primary and secondary aliphatic nitramines. All valence electrons, i.e., σ-, π- and text-decoration:overlineπ-electrons, except for the oxygen atom 2s lone pairs, were included in the calculation. The necessity of including electrons occupying sigma bonds adjacent to the “chromophore” has been illustrated.Keywords
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