Electronic decoherence induced by intramolecular vibrational motions in a betaine dye molecule

Article Abstract:

The geometry optimization and vibrational normal-mode analysis for the ground and the first excited states in a simple betaine dye molecule is presented. The study reveals the difference between geometrics of the two electronic states was the torsional angle, which is attributed to the pie to pie transition. It also shows that the frequencies of the torsional mode in the ground and the first excited state lie in the low frequency region, and the torsional mode is a nontotally symmetric mode.

Condensed matter, Dyes and dyeing, Dye chemistry

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A theoretical investigation of the shape and hydration properties of aqueous urea: Evidence for nonplanar urea geometry

Article Abstract:

Reference interaction site model-self-consistent-field (RISM-SCF) method was used to model the structure of a urea molecule in aqueous solution including adaption of the solute electronic structure. The model gave a clearly nonplanar urea structure, with more than seven waters located within a contact distance defined for hydrogen bonding.

Nitrogenous Fertilizer Manufacturing, Nitrogenous fertilizers, Urea, Electron configuration, Aqueous solution reactions, Chemical properties

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High-pressure tuning of excited states: distinguish the emission of exciplexes in the intramolecular electron transfer compound

Article Abstract:

The fluorescence spectra of the electron transfer compound, N-(1-pyrenylmethyl)-N-methyl-4-methoxyniline (Py-Am), was studied at different pressures. The intermolecular and intramolecular exciplexes are observed clearly, under the effect of pressure, with different tendencies to change their emission intensity at different wavelengths.

High pressure chemistry, Pyrethrins

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