We present a unified treatment of solvatochromic shifts in liquid-phase absorption spectra, and we develop a self-consistent state-specific vertical excitation model (called VEM) for electronic excitation in solution. We discuss several other approaches to calculate vertical excitations in solution as an approximation to VEM. We illustrate these methods by presenting calculations of the solvato...

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.

Fluorescent betaines: 2-(N-pyridinio)(1a–c) , 2-(3-methyl-N-imidazolio)(2) and 2-(4-dimethylamino-N-pyridinio)-pyrimidin-4-olate (3) were synthesized from uracils. The compounds were subjected to absorption, steady-state and time-dependent emission studies. Substituent and solvent effects on the location of the absorption and fluorescence bands were investigated. The excited state dipole moment...

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 ...

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...