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2007 | 112 | S | S-71-S-84
Article title

Theoretical Analysis of the Electronic Ground and Excited Franck-Condon State of 2-Alkylamino-(3, 5, or 6)-Methyl-4-Nitropyridine N-oxides

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EN
Abstracts
EN
We theoretically characterised properties of the electronic ground and excited Franck-Condon state of 2-alkylamino-(3, 5, or 6)-methyl-4- -nitropyridine N-oxides. The obtained results of time-dependent density functional theory calculations are consistent with the experimental absorption spectra. The nature of the lowest excited states of the considered N-oxides molecules is discussed. Two excited singlet states (in the midst of four lowest states) have the charge-transfer character. These states have different charge-transfer contribution of the two electron donor groups to the same electron acceptor. In consequence, different conditions for the promotion of intramolecular proton transfer in excited state are created in each case.
Keywords
EN
Year
Volume
112
Issue
S
Pages
S-71-S-84
Physical description
Dates
published
2007-12
received
2007-10-26
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv112n705kz
Identifiers
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