Environment and solute-solvent interaction effects on photo-physical behaviors of Folic acid and Folinic acid drugs

Sadigh, M. Khadem; Zakerhamidi, M.S.; Ahmadian, Seyed Masoud Seyed; Johari-Ahar, Mohammad; Haghighi, L. Zare

doi:10.1016/j.molstruc.2016.06.068

Cited by 17 publications

(2 citation statements)

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“…, F 4 (ε) werecalculated using Eq. ( 2), ( 5), ( 7) and (8) respectively for series of different solvents of various polarities (given inTable.1) [25,31,32,36]. ) The electronic absorption and uorescence spectra of 5ABBMwere recorded in different solventswith variation in polarities in speci c concentration.…”

Section: Resultsmentioning

confidence: 99%

“…Different techniques have been employed for experimental and theoretical studies on the ground state (µ g ) and excited state (µ e ) dipole moments of organic dyes [1,3,7,21,22,28,29]. In this respect, uorescence analysis is often more informative than absorption since it is related to the energy of a relaxed, excited state [8, [30][31][32][33]. The ground and excited dipole moments of the 5ABBM molecule are estimated by analysing the impact of the solvent on its absorption and emission spectra.…”

Section: Introductionmentioning

confidence: 99%

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Solvent Effects on the Absorption and Emission Spectra of the 5ABBM molecule

Lalasangi,

Hanagodimath,

Khanadal

et al. 2024

Preprint

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The solvent effects on the absorption and emission spectra and dipole moments of the 5ABBM molecule have been extensively studied in a series of solvents. The dipole moments in the excited state are observed to be greater than their ground-state counterparts in all the solvents studied for the chosen molecule. The dipole moment increase in the excited singlet state ranges from 2.42 to 24.14 D. The various methods for a correct prediction of solvatochromic shifts are recalled with reference to previous conflicting theoretical interpretations using Lippert’s, Bakhshiev's, and Kawski-Chamma-Viallet’s equations. Experimentally calculated ground state and excited state dipole moments were calculated using the solvatochromatic shifts of absorption and emission spectra as a function of the dielectric constant (ɛ) and refractive index (n). These data are used to estimate the excited-state dipole moment using an experimentally determined ground-state dipole moment. A series of fifteen different organic solvents (toluene, methanol, n-butyl alcohol, ethyl acetate, DMS, acetonitril, benzene, isopropyl alcohol, water, DMF, DCM, DIO, THF, ethanol, and octonol) were investigated at constant dye concentrations. Small changes in the fluorescence spectrum were observed for the different solvents; the highest fluorescence intensity was observed for DMS and the lowest for water. The stokes shift in different solvents was studied for the 5ABBM molecule. This results in the molecule being more polar in the excited state than in the ground state for the used solvents. The ground statedipole moments, HOMO-LUMO, and molecule electrostatic potential map were also computed using ab initio calculations and evaluated using Gaussian 09 W software.

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Section: Resultsmentioning

confidence: 99%