Combined Theoretical and Vibrational Study of Dihexylbithienoquinonoid Derivatives with Regioregular Head-to-Head, Head-to-Tail, and Tail-to-Tail Orientations

Autor:	H. Higuchi, Víctor Hernández, J.T. López Navarrete, Juan Casado, S. Calvo Losada
Rok vydání:	1999
Předmět:	chemistry.chemical_compound Crystallography chemistry Computational chemistry Head to head Ionization Doping Side chain Molecule Polythiophene Head (vessel) Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 104:661-672
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp993812u
Popis:	We present the results of a theoretical and vibrational spectroscopic study carried out on three different 2,2 ′(dihexyl-2,2′,5,5′-tetrahydro-2,2′-bithienylidene-5,5′-diylidene)bis(propanedinitrile) isomers, which are compared with the corresponding unsubstituted bithienoquinonoid in the pristine state as solids. In these isomers, the two solubilizing hexyl side chains are attached to preassigned ‚-positions: head-to-head (HH), head-totail (HT), and tail-to-tail (TT). These materials possess a highly extended ﷿-electron conjugation, since they bear a pure heteroquinonoid structure in their electronic ground states. Thus, these molecules could be regarded as suitable models of the structural perturbations induced by the ionization in doped polythiophene.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4b94d7c34e7a6108fb6dc194f0590dc4 https://doi.org/10.1021/jp993812u Zobrazit plný text záznamu