Photophysical properties of 3MPBA: Evaluation and co-relation between solvatochromism and quantum yield in different solvents

Muddapur, G. V.; Melavanki, Raveendra; Patil, P.G.; Nagaraja, D.; Patil, N. R.

doi:10.1016/j.molliq.2016.09.102

Cited by 13 publications

(4 citation statements)

References 26 publications

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“…The angle between μ g and μ e was 0 0 for both the 3HOCE and 3MOCE compounds, which confirmed that the dipole moments were collinear. All values were in agreement with values reported in the literature …”

Section: Resultssupporting

confidence: 92%

“…Quantum mechanical Onsager's reaction field theories and second order perturbation theory have been correlated . Coumarin compounds have high potential application and extensive significance in structural discovery . Density functional theory (DFT) provides valuable information on molecular reactivity and charge density‐based local reactivity descriptors, which play a significant role in the design of new pharmaceutical compounds .…”

Section: Introductionmentioning

confidence: 99%

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Quantum chemical computations and photophysical spectral features studies of two coumarin compounds

2020

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An attempt was made to determine the ground state and excited state dipole moments and quantum chemical computations of two coumarin compounds, namely 3‐hydroxy‐3‐[2‐oxo‐2‐(2‐oxo‐2H‐chromen‐3‐yl)‐ethyl]‐1,3‐dihydro‐indol‐2‐one (3HOCE) and 3‐[2‐(8‐methoxy‐2‐oxo‐2H‐chromen‐3‐yl)‐2‐oxo‐ethylidene]‐1,3‐dihydro‐indol‐2‐one (3MOCE). Both compounds displayed a red shift with enhancement in solvent polarity. The larger excited state dipole moment indicated the more polar nature of the selected compounds in the excited state than in the ground state. Kinetic stability and chemical reactivity of the selected compounds were studied with help of the quantum chemical properties of the compounds such as frontier molecular orbital analysis using density functional theory calculations with B3LYP/6–311+G (d, p) basis sets. Molecular electrostatic potential, Mulliken charges, natural bond orbital, and nonlinear optical properties were further studied. NBO analysis showed proton transfer within the selected donor–acceptor, depicting the large energy of stabilization for the compounds. The calculated Fukui function inferred the local softness and electrophilicity indices of used solute compounds.

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Section: Resultssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Quantum chemical computations and photophysical spectral features studies of two coumarin compounds

2020

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“…It hereby confirms the dipole moments to be collinear. All the obtained results agree with the literatures [9,16,24,28,29].…”

Section: Determining Dipole Moment Values For Ground State and Excited State By Solvatochromic Methodssupporting

confidence: 92%

“…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) .…”

Section: Introductionmentioning

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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Photophysics and photodynamics of Pyronin Y in n‐alcohols

2018

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The photophysical properties and photodynamics of Pyronin Y (PyY) dye compound in seven polar protic solvents (n‐alcohols) were examined as a function of temperature by using UV–visible, steady‐state and time‐resolved fluorescence spectroscopy techniques. To understand dye–solvent interactions, photophysical parameters including Stokes’ shifts, fluorescence quantum yields and fluorescence lifetimes were determined. To examine the effect of solvent polarity, the difference between the ground state dipole moment and the excited state dipole moment was determined. For this purpose, the multiple regression analysis and the Kamlet–Taft technique were used. Moreover, photodynamic parameters, rotational relaxation times and steady‐state anisotropy were calculated. The result showed that the specific interactions of PyY with the solvent molecules take place through hydrogen bonding. As the hydrocarbon chain of the alcohols gets longer, photophysical parameters diminish, probably because of weaker hydrogen bonding. Furthermore, it was found out that the dipole moment of excited states (μe) is higher than that of the ground state (μg). In addition, Brownian motions increased with the increasing temperature that weakened the fluorescence character of PyY. It was also revealed that the rotation of PyY increased with a prolonged hydrocarbon chain of alcohol series, due to the lesser extent of hydrogen bonding.

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Photophysical properties of 3MPBA: Evaluation and co-relation between solvatochromism and quantum yield in different solvents

Cited by 13 publications

References 26 publications

Quantum chemical computations and photophysical spectral features studies of two coumarin compounds

Quantum chemical computations and photophysical spectral features studies of two coumarin compounds

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

Photophysics and photodynamics of Pyronin Y in n‐alcohols

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