Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study

Jasmine, G. Femina; Roy, S.D.D.

doi:10.1016/j.molstruc.2016.02.013

Cited by 27 publications

(8 citation statements)

References 29 publications

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“…The chemical hardness ( η ) represents the gap between HOMO and LUMO orbital energy. If η decreases, greater will be the charge transfer interactions . HOMO‐LUMO orbital energy gap (4.225 eV) of the molecule reveals the lesser kinetic stability of the system as compared to the previously reported molecule and an indication of larger hyperpolarizability, while the ionization potential obtained is also favour this phenomenon.…”

Section: Resultsmentioning

confidence: 66%

In Silico Quantum Chemical and Crystallographic Treatment of α‐Formylketene Dithioacetal towards the Elucidation of Its Structural and Optical Nature

et al. 2016

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a-Formylketene dithioacetal is a vital precursor for the synthesis of a number of heterocyclic compounds including isoxazoles, pyrimidines, naphthyridines, pyridones, nicotinonitriles and its functionalized materials. Apart from the synthetic applications, the crystalline and non linear optical nature is also considerable, hence the present study deals with the structural and hyperpolarizability aspects of a representative compound from the family of a-formylketene dithioacetal, 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enal (FKDTA), was synthesized with a reported protocol and characterized. The complete three dimensional solid state structural studies were carried out utilizing single crystal X-ray crystallographic technique along with Hirshfeld surfaces followed by various quantum chemical parameters were performed including non-linear optical effects and it is discussed to reveals the complete structural peculiarities towards the optical behaviours of the designated compound.

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Section: Resultsmentioning

confidence: 66%

In Silico Quantum Chemical and Crystallographic Treatment of α‐Formylketene Dithioacetal towards the Elucidation of Its Structural and Optical Nature

et al. 2016

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“…6 ) helps in calculating other frontier molecular parameters. With the help of the following formulae in the framework of Koopmans' theorem, we can calculate different FMO related molecular parameters (Jasmine 2016 ). The value of Eg for Parthenolide is 4.88 eV (Table 5 ).…”

Section: Resultsmentioning

confidence: 99%

“…Our probe system has a high IP (6.42 eV) and χ (3.98 eV) value, confirming Parthenolide's increased reactivity. The reactivity of organic molecules in a system may be classified based on the parameter (Jasmine 2016 ). It is a low electrophile if its value is less than 0.8 eV; a moderate electrophile if it is between 0.8 and 1.5 eV; and a heavy electrophile if it is higher than 1.5 eV.…”

Section: Resultsmentioning

confidence: 99%

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations

et al. 2022

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The unavailability of a proper drug against SARS-CoV-2 infections and the emergence of various variants created a global crisis. In the present work, we have studied the antiviral behavior of feverfew plant in treating COVID-19. We have reported a systematic in silico study with the antiviral effects of various phytoconstituents Borneol (C 10 H 18 O), Camphene (C 10 H 16 ), Camphor (C 10 H 16 O), Alpha-thujene (C 10 H 16 ), Eugenol (C 10 H 14 O), Carvacrol (C 10 H 14 O) and Parthenolide (C 15 H 20 O 3 ) of feverfew on the viral protein of SARS-CoV-2. Parthenolide shows the best binding affinity with both main protease (M pro ) and papain-like protease (PL pro ). The molecular electrostatic potential and Mulliken atomic charges of the Parthenolide molecule shows the high chemical reactivity of the molecule. The docking of Parthenolide with PL pro give score of −8.0 kcal/mol that validates the good binding of Parthenolide molecule with PL pro . This complex was further considered for molecular dynamics simulations. The binding energy of the complex seems to range in between −3.85 to −11.07 kcal/mol that is high enough to validate the stability of the complex. Free energy decomposition analysis have been also performed to understand the contribution of residues that reside into the binding site. Good binding affinity and reactivity response suggested that Parthenolide can be used as a promising drug against the COVID-19. Graphical Abstract Supplementary Information The online version contains supplementary material available at 10.1007/s11696-022-02067-6.

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“…1) is an archetypal molecule that has been extensively studied experimentally and theoretically. [21][22][23][24][25][26][27] The pNA molecule has a simple structure with an electron donor amino group linked via a phenyl ring to an electron acceptor nitro group, making a p-system with a low energy intense pp* electronic transition associated with a large difference between the dipole moments of the excited (B15 D) and ground (B6 D) states. 28 A simple model, on which the CT state is represented by a zwitterionic form and the ground state mainly by neutral resonance structures, is commonly adopted to explain the large difference between the dipole moment values.…”

Section: Introductionmentioning

confidence: 99%

Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push–pull systems: a TDDFT and CASPT2 comparison

Araújo

Marques

Borin

et al. 2022

Phys. Chem. Chem. Phys.

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Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study

Cited by 27 publications

References 29 publications

In Silico Quantum Chemical and Crystallographic Treatment of α‐Formylketene Dithioacetal towards the Elucidation of Its Structural and Optical Nature

In Silico Quantum Chemical and Crystallographic Treatment of α‐Formylketene Dithioacetal towards the Elucidation of Its Structural and Optical Nature

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations

Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push–pull systems: a TDDFT and CASPT2 comparison

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