Thiophene-linked π-conjugate shows better solvatochromic redshift and AIE-features than furan-analog. Yet, furan-linked is a solid-state emitter with reversible mechanofluorochromic features. Variations in crystal packing play crucial role this disparity.

The crystal structure of two neutral triarylmethane dyes with a p-quinone methide core was determined by X-ray diffraction analysis. The spectroscopic characteristics of both compounds in 23 solvents with different polarities or hydrogen-bonding donor (HBD) abilities has been studied as a function of three solvatochromic parameters (ET(30), π* and α). Both compounds 1 and 2 showed a pronounced ...

Complexes of Co(iii) containing mixed chelating diimine and o-quinone ligand sets are of fundamental interest on account of their fascinating magnetic and electronic properties. Whilst complexes of this type containing one diimine and two o-quinone ligands have been studied extensively, those with the reverse stoichiometry (two diimines and one o-quinone) are much rarer. Herein, we describe a r...

An expression of unexpected simplicity is derived for the shift in optical transition energies of solute molecules in nonpolar solvents. The expression reveals a new spectroscopic rule that says: The higher the excited state of the solute, the larger the solvatochromic red shift. A puzzle formulated >50 years ago by Bayliss is solved. Bayliss, based on arguments from classical physics, assumed ...

We investigate the OH stretch vibrational frequency shifts of a prototype photoacid, 2-naphthol (2N), when dissolved in solvents of low polarity. We combine femtosecond mid-infrared spectroscopy and a theoretical model based on the Pullin-van der Zwan-Hynes perturbative approach to explore vibrational solvatochromic effects in the ground S(0) and the first electronically excited (1)L(b) states....

Nicotinonitrile chromophores with two tunable functions, excellent photophysical properties and solvatochromic behaviour can be prepared quickly and efficiently by microwave-assisted tandem oxidation/Bohlmann-Rahtz heteroannulation followed by copper(I)-mediated N-arylation.

A model is presented for the electrostatic component of solvatochromic shifts on vertical electronic excitation energies. The model, called vertical electrostatic model 42 (VEM42), is based on representing the solute by a set of distributed atomic monopoles obtained by charge model 2 (CM2) and representing the solvent by its static and optical dielectric constants. The theory is applied here wi...

This work reports on the solvatochromic properties of a simple heterocyclic betaine pyridinium, 2-(1-pyridinio)benzimidazolate (SBPa), having promising potentialities in non-linear optics. From advanced PCM-TDDFT calculations, the solvatochromism of SBPa was found to be unusual, involving two different electronic states for absorption (S(0)→ S(2)) and emission (S(1)→S'(0)). To account for this ...

The optical properties of the dmit ion (dmits4,5-dimercapto-1,3-dithiol-2-thiolate) have been characterized under a range of conditions. The oxidatively sensitive anion is highly solvatochromic: lmaxs504 (H2O), 514 (MeOH), 568 (MeCN), and 632 nm (DMF). With a shift in absorption maximum of 4000 cm (DMF versus H2O), dmit 2y is possibly the most solvatochromic species known. The dianion is monopr...