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The T1 state of p-nitroaniline and related molecules: a CNDO/S study

Bigelow, Richard W., Freund, Hans Joachim and Dick, Bernhard (1983) The T1 state of p-nitroaniline and related molecules: a CNDO/S study. Theoretica Chimica Acta 63 (3), pp. 177-194.

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The nature of the lowest energy triplet state (T1) of p-nitroaniline (PNA), N,N-dimethyl-p-nitroaniline (DMPNA) and nitrobenzene (NB) is reexamd. using the semiempirical CNDO/S-CI method with selected parameter options. In the case of the unperturbed mols. the short-axis polarized p* <- n(p) triplet largely localized at the acceptor end of the mol. may lie lower in energy than the triplet ...


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Item type:Article
Additional Information (public):CAN 99:104467 22-2 Physical Organic Chemistry 98-95-3; 100-01-6; 100-23-2 Role: PRP (Properties) (lowest energy triplet state of, calcns. of)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
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Keywords:Electron configuration (of nitrianilines and related compds.); Molecular orbital (CNDO/S, of nitroaniline and related compds.); Energy level (triplet, of nitroaniline and related compds.); triple energy level nitroaniline; MO nitroaniline
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:No
Item ID:5490
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