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- Title
Experimental and theoretical study on solvent and substituent effect in 3-(4-substituted)phenylamino)isobenzofuran-1(3H)-ones.
- Authors
PRLAINOVIĆ, NEVENA Ž.; RANČIĆ, MILICA P.; STOJILJKOVIĆ, IVANA; NIKOLIĆ, JASMINA B.; DRMANIĆ, SAŠA Ž.; AJAJ, ISMAIL; MARINKOVIĆ, ALEKSANDAR D.
- Abstract
The substituent and solvent effect on solvatochromism in3-((4- substituted)phenylamino)isobenzofuran-1(3H)-ones were studied using experimental and theoretical methodology. The effect of specific and nonspecific solvent–solute interactions on the UV-Vis absorption maxima shifts were evaluated by using the Kamlet-Taft and Catalán solvent parameter sets. The experimental results were studied by DFT and TD-DFT methods. The HOMO/LUMO energies (ЕHOMO/ЕLUMO) and energy gap (Egap) values, as well as the mechanism of electronic excitations and the changes in the electron density distribution in both ground and excited states of the investigated molecules were studied by the calculation in the gas phase. The electronic excitations were calculated by TD-DFT method in solvent methanol. It was found that both substituents and solvents influence the degree of π-electron conjugation of the synthesized molecules and affect the intramolecular charge transfer character.
- Subjects
ISOBENZOFURAN; BENZENE compounds; HETEROCYCLIC compounds; ELECTRON density; SOLVATOCHROMISM
- Publication
Journal of the Serbian Chemical Society, 2018, Vol 83, Issue 1, p1
- ISSN
0352-5139
- Publication type
Article
- DOI
10.2298/JSC170408003P