A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree-Fock (HF) and Kohn-Sham (KS) methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD-DFT models, thus allowing the computation of equilibrium structures for excited electronic states together with more accurate results for ground electronic sta...

Polarity studies in two classes of imidazolium-based protic ionic liquids (PILs) possessing [HSO(4)](-), [HCOO](-), [CH(3)COO](-) and [CH(3)CH(2)COO](-) anions were carried out using a solvatochromic method from 298.15 to 353.15 K. For 1-methylimidazolium class of PILs, E(T)(30) was found to be independent over the entire range of temperature, while E(T)(30) was noted to decrease with a rise in...

Luminescent cyclometalated complex [Pt(L)py]+ (1) immobilised in Nafion film exhibits a solvatochromic shift in emission maximum from 530 to 650 nm upon immersion in ethanol but no effect is detected with aprotic organic solvents, whereas the emission of the [Pt(L)]+ luminophore anchored in silica materials shows a blue shift from approximately 665 to 550 nm upon exposure to pentane vapour but ...

We use Shannon's definition of information to develop a theory to predict a photon-counting-based single-molecule experiment's ability to measure the desired property. We treat three phenomena that are commonly measured on single molecules: spectral fluctuations of a solvatochromic dye; assignment of the azimuthal dipole angle; determination of a distance by fluorescence resonant energy transfe...

C-modified 7-deazaadenosines containing a diphenylacetylene moiety have been synthesised using cross-coupling approaches. The C-modified nucleosides exhibit remarkable fluorescence properties, including high quantum yields. Solvatochromic studies show a near linear correlation between the Stokes shift and solvent polarity which is indicative of intramolecular charge transfer. DFT calculations h...

The electric dipole moments in the ground g and excited states e of the fluorescent probes BADAN (6-bromoacetyl-2-dimethylamino-naphthalene) and ACRYLODAN (6-acrylolyl-2-dimethylaminonaphthalene) are determined from the solvatochromic shifts of their absorption and fluorescence spectra for two Onsager interaction radii (a = 4.2 and 4.6 Å). The obtained values of g and e for BADAN are comparable...