Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide

Premkumar, S.; Rekha, T. N.; Asath, R. Mohamed; Jawahar, Ajay; Mathavan, T.; Benial, A. Milton Franklin

doi:10.1016/j.molstruc.2015.11.062

Cited by 18 publications

(7 citation statements)

References 33 publications

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“…The ground state dipole moment of 3HOCE and 3MOCE was determined theoretically using the DFT/B3LYP method with a basis set of 6‐311++G (d, p) . and found to be 5.726D for 3HOCE and 4.883D for 3MOCE compounds.…”

Section: Resultsmentioning

confidence: 99%

“…Fukui functions categorize and identify reactive sites and electron density at a given position within heterocyclic compounds upon donating or accepting electrons …”

Section: Resultsmentioning

confidence: 99%

“…Fukui function as an intramolecular reactivity index is calculated from NBO charges, which are represented by equation as given below:

\int f ((), r) italicdr = 1

…”

Section: Resultsmentioning

confidence: 99%

“…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 . A literature survey on various heterocyclic compounds motivated us to undertake a study on quantum chemical computations and fluorescence spectral features of two coumarin 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: Resultsmentioning

confidence: 99%

“…Fukui functions categorize and identify reactive sites and electron density at a given position within heterocyclic compounds upon donating or accepting electrons …”

Section: Resultsmentioning

confidence: 99%

“…Fukui function as an intramolecular reactivity index is calculated from NBO charges, which are represented by equation as given below:

\int f ((), r) italicdr = 1

…”

Section: Resultsmentioning

confidence: 99%

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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“…Theoretically dipole moment at the ground state for 3OCE and 3OBC compounds is determined using DFT/B3LYP method with basis set of 6− 311++G (d, p) [45][46][47][48][49][50] which is calculated as 4.566D for 3OCE and 5.270D for 3OBC compounds. The optimized geometry in ground state for 3OCE and 3OBC is shown in Fig.…”

Section: Theoretical Approach For Evaluating Ground and Excited State Dipole Momentsmentioning

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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Construction of Supramolecular System Assembled from 1,3-Diazine-2,4,6-Triamine and Organic Acid: Synthesis, Spectral, Theoretical Investigation, Hirshfeld and Biological Activity Assessment

Tamilelakkiya,

Eunice,

Anitha

2024

Springer Proceedings in Physics

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Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide

Cited by 18 publications

References 33 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

Construction of Supramolecular System Assembled from 1,3-Diazine-2,4,6-Triamine and Organic Acid: Synthesis, Spectral, Theoretical Investigation, Hirshfeld and Biological Activity Assessment

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