Insights into the halochromism of a bithiophene π* probe

Moisés Domínguez; Raúl Mera-Adasme; Marcos Caroli Rezende

doi:10.1016/j.saa.2019.117264

Insights into the halochromism of a bithiophene π* probe

Spectrochim Acta A Mol Biomol Spectrosc. 2019 Nov 5:222:117264. doi: 10.1016/j.saa.2019.117264. Epub 2019 Jun 11.

Authors

Moisés Domínguez¹, Raúl Mera-Adasme², Marcos Caroli Rezende³

Affiliations

¹ Facultad de Química y Biología, Universidad de Santiago de Chile, Av. Bernardo O'Higgins 3363, Chile. Electronic address: moises.dominguez@usach.cl.
² Facultad de Química y Biología, Universidad de Santiago de Chile, Av. Bernardo O'Higgins 3363, Chile. Electronic address: raul.mera@usach.cl.
³ Facultad de Química y Biología, Universidad de Santiago de Chile, Av. Bernardo O'Higgins 3363, Chile.

PMID: 31212193
DOI: 10.1016/j.saa.2019.117264

Abstract

The positive halochromism of the solvatochromic 4-nitro-4'-(N,N-dimethylamino)-2,2'-bithiophene in acetone and 1-butanol was investigated by molecular dynamics simulations and quantum mechanics calculations. Interactions of the dye with the solvated sodium cation were found to have only a minor effect on the observed halochromism, which was ultimately ascribed to a predominant interaction between iodide anions and the N,N-dimethylamino group of the dye.

Keywords: Bithiophenes; Dye-salt interactions; Halochromism; Molecular dynamics; Push-pull dyes.