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Combined solvatochromism and quantum mechanical computations in study regarding the solute-solvent interactions in solutions of some azo-derivatives

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Publicado en:Molecular Crystals and Liquid Crystals vol. 739, no. 1 (2022), p. 103
Autor principal: Babusca, Daniela
Otros Autores: Cezarina Ana Morosanu, Dan Gheorghe Dimitriu, Cheptea, Corina, Dana-Ortansa Dorohoi
Publicado:
Taylor & Francis Ltd.
Materias:
Electronic spectra
Solvents
Excitation
Absorption spectra
Mechanical analysis
Dipole moments
Absorption
Quantum mechanics
Parameters
Electron states
Environmental
Acceso en línea:Citation/Abstract
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Resumen:Quantum mechanical analysis using Spartan'14 was combined with solvatochromic study of binary and ternary solutions of some azo-derivatives. Correlation between the electro-optical molecular parameters established by computation and the wavenumbers in the maximum of the visible electronic absorption band of the studied azo-derivatives were established. The excited state dipole moment and the angle between the dipole moments in the electronic states participating in the absorption process were estimated based on the theory of the solvent influence on the electronic spectra. The variational method was used for estimating the molecular parameters in the excited state of the studied molecules.
ISSN:1542-1406
1527-1943
DOI:10.1080/15421406.2022.2066797
Fuente:Science Database