Steady state absorption and fluorescence study: Estimation of ground and excited state dipole moments of newly synthesized pyridazin-3( 2H )-one derivatives

Desai, Vani R.; Sidarai, Ashok H.; Hunagund, Shirajahammad M.; Basanagouda, Mahanthesh M.; Melavanki, Raveendra; Fattepur, R. H.; Kadadevarmath, Jagadish S.

doi:10.1016/j.molliq.2016.08.015

Cited by 21 publications

(11 citation statements)

References 22 publications

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“…Over the last decade, solvent dependent photophysical properties for a variety of chemical structures still found interest in literature. [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46] The present work reports the spectral behaviour of a couple of thiophene-based compounds of D-p-A type, with the same structure and different electron donating groups, namely 2-uoro-4-(5-(4-methoxyphenyl)thiophen-2-yl)benzonitrile (MOT) and 4-(5-(4-(dimethylamino)phenyl)thiophen-2-yl)-2-uorobenzonitrile (DMAT). Solvent effect on their photophysical properties are to be studied and accordingly the dipole moment difference between the ground and excited states (Dm) can be evaluated.…”

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confidence: 99%

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

et al. 2020

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confidence: 99%

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

et al. 2020

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“…Also, correlations are found between the theories of second order perturbation and that of quantum mechanical Onsager's reaction field [6][7][8][9][10][11][12][13]. In structural discovery, coumarin compounds are found to have an extensive significance [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]. For the design of new pharmaceutical compounds, the information on local reactivity descriptors based on charge density and molecular reactivity is provided by density functional theory (DFT) .…”

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confidence: 99%

Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Melavanki

Sharma

Muttannavar³

et al. 2021

Journal of Photochemistry and Photobiology A: Chemistry

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This work is an effort for determination of excited and ground state values of dipole moments and also for quantum chemical computation of two biologically active heterocyclic class of compounds namely of 3-[2-Oxo-2-(2-oxo-2H-chromen-3-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OCE) and 3-[2-Oxo-2-(3-oxo-3H-benzo[f]chromen-2-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OBC). Redshift is displayed by both the compounds with some enhancement in polarity of solvent. The selected molecules show comparatively more polar nature in excited state than in ground state, and this is indicated by large dipole moment in the excited state. DFT calculations with B3LYP/6-311+G (d, p) basis sets using compound's quantum chemical property such as analysis of frontier molecular orbital were used for studying chemical reactivity and kinetic stability of selected compounds. MEP, NBO and Mulliken charges are further studied. The compounds exhibit great amount of energy for stabilization, which is depicted as transfer of proton showed by natural bond orbital (NBO) analysis within the selected donor-acceptor. The indices of electrophilicity and local softness of solute compounds being used is calculated with the help of Fukui function. In order to observe the biophysical properties of the compounds, molecular docking studies performed with periplasmic proteins (PDB ID: 2IPM and 2IPL).

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“…As the solvents polarity changes, shifts of the absorption and emission peaks are observed and result in change in the dipole moments due to the effect of the solvent's polarity [14,15]. Estimating the ground and excited state dipole moments of drugs from solvatochromic effects and computational work has great importance to reveal information on the electronic and geometrical structures of these drug molecules [2,16]. It also reflects the charge distribution in the molecule and is useful in parameterization in quantum chemical procedures [17].…”

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confidence: 99%

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

Woldegiorges

Belay

Kebede

et al. 2021

Journal of Spectroscopy

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Levofloxacin (LVF) and norfloxacin (NRF) are a group of fluoroquinolone antibiotics, broad spectrum used to treat various infections caused by many bacterial species. The drugs contain functional groups which control the type and degree of interaction with different solvents. In this research, the ground and excited state dipole moments of LVF and NRF drugs were estimated using solvatochromic effects and computational work. The dipole moments were estimated from absorption and emission spectra in polar and nonpolar solvents using Bakhshiev’s, Kawski–Chamma–Viallet, Lippert–Mataga, and Reichardt models. The results indicated the emission spectra are more strongly affected by solvent polarity than the absorption spectra. The calculated excited state dipole moment is larger than that of the ground state, indicating that the probe compounds are significantly more polarized in the excited state than in the ground state. From computational work, the HOMO-LUMO energy band gap, the dipole moments, electron charge density distribution, and oscillator strength were determined using the semiempirical MP6 method, DFT-B3LYP-6-31G, and DFT-B3LYP-3-21G employing Gaussian 09 software. In general, larger dipole moments were obtained by computation rather than from experiments due to the absence of solvent effects.

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Steady state absorption and fluorescence study: Estimation of ground and excited state dipole moments of newly synthesized pyridazin-3( 2H )-one derivatives

Cited by 21 publications

References 22 publications

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

Photophysical properties and fluorosolvatochromism of D–π–A thiophene based derivatives

Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

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