Imidazole as a parent π-conjugated backbone in charge-transfer chromophores

• Jiří Kulhánek and
• Filip Bureš

Beilstein J. Org. Chem. 2012, 8, 25–49, doi:10.3762/bjoc.8.4

• ]). These chromophores were synthesized by Debus–Radziszewski synthesis (Scheme 1), as two series of compounds with different acceptors A (NO2 or CN groups), and were investigated by electrochemistry, UV–vis and IR spectroscopy (CN), and quantum-chemical calculations (Table 5). Considering all the above

• were primarily investigated by electronic-absorption spectra, electrochemistry, X-ray analysis, and quantum-chemical calculations. The resulting data set was further processed by factor analysis to deduce the structure–property relationships. The most important structural factors affecting the (non

• within the studied series. The photoinduced absorption, birefringence, and second-harmonic generation of chromophores 88c–93c (D = NMe2) embedded within polymethylmethacrylate matrices were studied and complimented by quantum-chemical calculations. These doped polymer films showed very efficient and

Construction of cyclic enones via gold-catalyzed oxygen transfer reactions

• Leping Liu,
• Bo Xu and
• Gerald B. Hammond

Beilstein J. Org. Chem. 2011, 7, 606–614, doi:10.3762/bjoc.7.71

• transfer of 2-alkynyl-1,5-diketones. The discovery of a [4 + 2] cycloaddition of a furanium intermediate to a carbonyl group was further verified by quantum chemical calculations. The competing [2 + 2] and [4 + 2] reaction coordinates were computed for the simplified substrate 11a, shown in Scheme 10. In

Syntheses and properties of thienyl-substituted dithienophenazines

• Annemarie Meyer,
• Eva Sigmund,
• Friedhelm Luppertz,
• Gregor Schnakenburg,
• Immanuel Gadaczek,
• Thomas Bredow,
• Stefan-S. Jester and
• Sigurd Höger

Beilstein J. Org. Chem. 2010, 6, 1180–1187, doi:10.3762/bjoc.6.135

• -condensed thiophene analogues. These assignments of the thiophene moieties as donors and the phenazine moieties as acceptors are confirmed by quantum-chemical calculations at the density-functional level. Additionally, one of the compounds forms a self-assembled monolayer on a HOPG surface, as imaged by

• , when compared with the optical spectra of the quater- and sexithiophene [28] (Table 2, 19 and 20), a clear red-shift could be observed for both oligomer series, regardless if they are based on 10 or 11, due to the intramolecular donor-acceptor character of the compounds. Quantum chemical calculations

EPR and pulsed ENDOR study of intermediates from reactions of aromatic azides with group 13 metal trichlorides

• Giorgio Bencivenni,
• Riccardo Cesari,
• Daniele Nanni,
• Hassane El Mkami and
• John C. Walton

Beilstein J. Org. Chem. 2010, 6, 713–725, doi:10.3762/bjoc.6.84

• explain the absence of the 19F high-frequency line in our spectrum. DFT computations of radical cation properties Quantum chemical calculations were carried out with the Gaussian 03 programme package [35][36]. Density functional theory with the UB3LYP functional was employed. The equilibrium geometries