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

URN to cite this document:: urn:nbn:de:bvb:355-epub-54907
DOI to cite this document:: 10.5283/epub.5490

Bigelow, Richard W. ; Freund, Hans Joachim ; Dick, Bernhard

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Date of publication of this fulltext: 05 Aug 2009 13:50

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Abstract

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 ...