TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Boelke, Ute
A1  - Koch, Andreas
T1  - Subtle Trade-off Existing between (Anti)Aromaticity, Push-Pull Interaction, Keto-Enol Tautomerism, and Steric Hindrance When Defining the Electronic Properties of Conjugated Structures
Y1  - 2010
SN  - 1089-5639
ER  - 
TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Boelke, Ute
A1  - Kreicberga, Jana
T1  - Quantification of the push-pull character of azo dyes and a basis for their evaluation as potential nonlinear optical materials
N2  - 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.
Y1  - 2010
SN  - 0040-4020
ER  -