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Issue 48, 2017

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation

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Abstract

A detailed computational characterization of the one-photon absorption spectrum of a 2-((E)-2-[2,2′]-bithiophenyl-5-yl-vinyl)-1-methyl-quinolinium cation in acetonitrile solution is presented. The main physico-chemical effects (solvation, vibronic progression) affecting the band position and shape are progressively introduced in the computational model, highlighting their relative role in the spectral profile. The reported results underline how an accurate reproduction of the experimental spectrum can only be obtained by going beyond oversimplified methods. Moreover, the deep interplay between the solvent effects and nuclear rearrangements permits the negative solvatochromism exhibited by hypsochromic molecules to be explained. This illustrates the potential of the computational investigation, which can shed light on the information hidden in experimental spectra.

Graphical abstract: Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation

Supplementary files

Article information


Submitted
18 Apr 2017
Accepted
11 Nov 2017
First published
22 Nov 2017

Phys. Chem. Chem. Phys., 2017,19, 32544-32555
Article type
Paper

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation

O. Cannelli, T. Giovannini, A. Baiardi, B. Carlotti, F. Elisei and C. Cappelli, Phys. Chem. Chem. Phys., 2017, 19, 32544 DOI: 10.1039/C7CP07104C

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