An Experimental and Computational Study of 2-(3-Oxo-3H-benzo[f] chromen-1-ylmethoxy)-Benzoic Acid Methyl Ester
| Autor: | P. Boregowda, S. S. Bellad, C. G. Renuka, M. V. Muregendrappa, Y.F. Nadaf, Kalegowda Shivashankar |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Bond dipole moment
010405 organic chemistry Chemistry Chemical polarity Solvatochromism Biophysics Analytical chemistry Time-dependent density functional theory 010402 general chemistry 01 natural sciences Biochemistry 0104 chemical sciences Accessible surface area Solvent symbols.namesake Dipole Stokes shift symbols Physics::Chemical Physics Physical and Theoretical Chemistry Molecular Biology |
| Zdroj: | Journal of Solution Chemistry. 46:1535-1555 |
| ISSN: | 1572-8927 0095-9782 |
| DOI: | 10.1007/s10953-017-0661-4 |
| Popis: | The various methods for studying polarities are based on the use of probe molecules, whose molecular spectral profile is significantly affected by the polarity of the medium. The absorption and emission spectra and dipole moments (µ g and µ e) of 2-(3-oxo-3H-benzo[f]chromen-1-ylmethoxy)-benzoic acid methyl ester (2BME) are studied in solvents of different polarities at room temperature. The determination of dipole moments by solvatochromic shift using various relations and the change in dipole moment (Δµ) were determined using Stokes shift with the variation of the solvent polarity parameter (E T N ). The value of µ e greater than µ g indicating that the probe is more polar in the higher state. DFT and TDDFT theoretical analysis of dipole moment in the vacuum and with solvent, solvent accessible surface (SAS) and molecular electrostatic potential (MEP) are also performed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink