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Quantification of the push-pull character of azo dyes and a basis for their evaluation as potential nonlinear optical materials

  • The push-pull characters of a large series of donor-acceptor substituted azo dyesù71 structures in allùhave been quantified by the NN double bond lengths, dNN, the 15N NMR chemical shift differences, ;;15N, of the two nitrogen atoms and the quotient, ;*/;, of the occupations of the antibonding ;*, and bonding ; orbitals of this partial NN double bond. The excellent correlation of the occupation quotients with the bond lengths strongly infers that both ;*/; and dNN are excellent parameters for quantifying charge alternation in the push-pull chromophore and the molecular hyperpolarizability, ;0, of these compounds. By this approach, selected compounds can be appropriately considered as viable candidates for nonlinear optical (NLO) applications.

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Author:Erich Kleinpeter, Ute Boelke, Jana Kreicberga
Document Type:Article
Year of first Publication:2010
Year of Completion:2010
Release Date:2017/03/25
Source:Tetrahedron. - ISSN 0040-4020. - 66 (2010), 25, S. 4503 - 4509
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie