Quantification of the Push-Pull Character of Donor-Acceptor Triazenes
- The Push-pull character of two series of donor-acceptor triazenes has been quantified by C-13 and N-15 chemical shift differences of the partial N(1)=N(2) and N(3)=C(4) double bonds in the central linking C=N-N=N-C unit and by the quotient of the occupations of both the bonding pi and antibonding orbitals pi* of these partial double bonds. Excellent correlations of the two estimates, to quantify the push-pull effect, with the bond lengths strongly recommend the occupation quotients pi*/pi, the N-15 chemical shift differences Delta delta[N(l),N(2)], and the corresponding bond lengths as reasonable sensors for quantifying charge alternation along the C=N-N=N-C linking unit, for the donor- acceptor quality of the triazenes 1 and 2 and for the molecular hyperpolarizability beta(0) of these compounds. Within this context, certain Substances can be strongly recommended for NLO application.
Verfasserangaben: | Erich KleinpeterORCiDGND, Bistra A. Stamboliyska |
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URL: | http://pubs.acs.org/doi/full/10.1021/jo8013758 |
DOI: | https://doi.org/10.1021/Jo8013758 |
Publikationstyp: | Wissenschaftlicher Artikel |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2008 |
Erscheinungsjahr: | 2008 |
Datum der Freischaltung: | 24.03.2017 |
Quelle: | Journal of Organic Chemistry. - 73 (2008), 21, S. 8250 - 8255 |
Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |