Electronic structure and nonlinear optical properties of model push–pull polyenes with modified indanone groups: a theoretical investigation

Efficient Heterogeneously Palladium‐Catalysed Heck Arylation of Acrolein Diethyl Acetal. Selective Synthesis of Cinnamaldehydes or 3‐Arylpropionic Esters

“…[7][8][9][10][11][12] Some cinnamaldehyde derivatives exhibit non-linear optical properties. [13][14][15][16][17][18][19][20] Several methods based on the Perkin and Claisen condensations of aromatic aldehydes have been reported for the synthesis of cinnamaldehyde derivatives on the industrial scale. [21] However, the applicability of these methods remains limited due to the difficult and costly synthesis of the starting materials.…”

Push–pull effect to improve the electronic and optical properties of [7] circulene

“…Quantum‐chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular nonlinear optical (NLO) processes and the establishment of structure–property relationships 14 . Previous computational investigations of NLO proper‐ties focused largely on D–π–A species, with both semiempirical and ab initio methods used 15 .…”

“…Previous computational investigations of NLO proper‐ties focused largely on D–π–A species, with both semiempirical and ab initio methods used 15 . Nonlinear optical properties constitute a valuable sensitive probe of the organic compounds electronic structure and as a consequence they find various applications in many areas of optoelectronics 14 . Second‐order nonlinear optical effects are currently applied in many optical and opto‐electronic devices; research motive is provided by applications to communications, optical data storage, quantum cryptography, and ultrafast optics 16…”

Experimental and theoretical studies on solvent effects of amphiphilic conjugated polyenalsElectronic supplementary information (ESI) available: Table S1: dipole moments, energies of solvation, HOMO–LUMO band gaps and solvent effects on the first pi–pi transition of the studied alkoxyphenylpolyenals. See http://www.rsc.org/suppdata/cp/b2/b208125c/

“…The physicochemical properties of conjugated structures are largely determined by the extent of their p-electron conjugation and the nature of functional groups (the donor with electron donating capabilities and the acceptor able to withdraw electrons) attached to the conjugated chain. [6][7][8][9][10][11][12][13][14] The most interesting group of the linear polyene derivatives comprises their representatives of an amphiphilic structure, able to form potential molecular wires-supramolecular photosynthetic system units, which can take part in light/chemical energy conversion. 12,13,[15][16][17] Amphiphilic polyene-based derivatives have attracted the interest of many scientific groups, as they may provide promising materials in many fields including optoelectronics and components of various supramolecular systems.…”

“…-new synthetic methods for the polyene backbone [21][22][23][24] ; -searching (using theoretical computational methods) relationships between nonlinear optical (NLO) properties and transition energies, absorption intensities, excited state dipole moments, geometry parameters or vibrational spectra; 10,11,[25][26][27][28][29][30][31] -electrochemical and photophysical properties; [32][33][34][35] -the influence of the surrounding medium on the photochemical properties. [36][37][38][39][40][41] Especially, absorption properties of compounds containing the polyenic backbone are of great interest to many research groups.…”