Spectroscopic and density functional theory studies of 7-hydroxy-3′-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall)

Rahman, Taj Ur; Uddin, Ghias; Nisa, Riffat Un; Ludwig, Ralf; Liaqat, Wajiha; Mahmood, Tariq; Mohammad, Ghulam; Choudhary, M. Iqbal; Ayub, Khurshid

doi:10.1016/j.saa.2015.04.018

Cited by 25 publications

(6 citation statements)

References 20 publications

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“…Consequently, it is common practice to reduce the calculated harmonic wavenumbers to enhance the agreement of theoretical results with the experiment. In our study, the scale factor of 0.973 was followed [30].…”

Section: Structural Commentarymentioning

confidence: 88%

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

Boukabcha

GANDHI²,

Belhachemi

et al. 2022

Preprint

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In this work, Ammonium p-Toluenesulfonate (AMPTS) were studied theoretically and compared to experimental data. The density functional theory (DFT) method was employed to study the optimized structure using the basis set B3LYP/6–311G (d,p). DFT studies have shown strong concordance between Fourier Transform Raman, Infrared and UV-visible spectroscopic data and experimental results. The calculated energy gap of HOMO-LUMO, DOS and MEP surface, has showed that the charge transfer take place in the AMPTS molecule. The calculated global chemical reactivity descriptors have revealed that our title molecule possesses an elevated electrophilic character, as proved by its value (2.713 eV). The rise in temperature leads to an increase in thermodynamic parameters. Moreover, analysis of first and second order polarization has shown considerable potential for use in NLO applications. Hirshfeld surface has revealed the percentage contribution of the most dominant interactions as H⋯O/O⋯H, H⋯H and C⋯H/H⋯C. Finally, Molecular docking of AMPTS ligand with Feruloyl Esterase for the treatment of plant diseases.

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Section: Structural Commentarymentioning

confidence: 88%

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

Boukabcha

GANDHI²,

Belhachemi

et al. 2022

Preprint

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“…From a literature review, it is evident that DFT has been used to aid in structural assignments and to augment naturally elucidated structures by calculating their spectroscopic and electronic properties . Several literature reports are available on different classes of flavonoids with extensive DFT analysis of these compounds . The current study reports a comprehensive theoretical analysis of two recently reported flavanols (Figure ), (8 S ,9 R )‐9,10‐dihydro‐5,9‐dihydroxy‐8‐(3,4,5‐trimethoxyphenyl)‐2 H ,8 H ‐benzo[1,2‐ b :3,4‐ b ']dipyran‐2‐one ( 1 ) and (2 S ,3 R )‐3,4‐dihydro‐3,5‐dihydroxy‐2‐(3,4,5‐trimethoxyphenyl)‐2 H ,8 H ‐benzo[1,2‐ b :3,4‐ b ']dipyran‐8‐one ( 2 ) .…”

Section: Introductionmentioning

confidence: 64%

A profound density functional theory study to unravel the spectroscopic and molecular properties of two Flavanols differing in α‐pyrone ring position

Hashmı

Farooq

Bibi

et al. 2019

J Chinese Chemical Soc

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A comprehensive theoretical model was designed for two new flavanols that have been reported from Glycosmis pentaphylla, differing in the placement of α-pyrone ring. The density functional theory (DFT) approach was utilized for computing different properties of these compounds to validate the experimental findings and stereochemical assignments. Electronic properties, geometric parameters, frontier molecular orbitals (FMOs), molecular electrostatic potential (MESP), and natural bond orbital analysis were performed for the first time at the PBE0-D3BJ/def2-TZVP level of theory for the compounds under study. The simulated vibrational frequencies for compounds 1 and 2 were computed and compared with the experimental results. nuclear magnetic resonance (NMR) ( 1 H and 13 C) chemical shift values were computed at the PBE0-D3BJ/ def2-TZVP/SMD DMSO level of theory and showed a very good agreement with the experimental results for both the compounds. The electronic circular dichroism (ECD) and ultraviolet-visible (UV) spectra for both the compounds were obtained using timedependent DFT in methanol, whose results exhibited excellent correlation with experimental data. The intermolecular interaction effect on geometric parameters, vibrational frequencies, and electronic properties were studied for the first time. K E Y W O R D S density functional theory, flavanols, HOMO-LUMO

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“…5 provide in-depth information on the UV-Vis results in gas and methanol, including l max , vertical transition energy E vert , oscillator strength f, and transition types, where the calculations were based on the TD-DFT/B3LYP/6-311G(d,p) level. [22][23][24][25] The use of gas and methanol is always recognized to be the best choice in both experimental and theoretical UV-Vis models. [26][27][28][29][30] In both studied mediums, each compound has three main l max peaks in the 247-353 nm region (Table 3).…”

Section: Metal Complex Chelationmentioning

confidence: 99%

Benzofuran–stilbene hybrid compounds: an antioxidant assessment – a DFT study

2021

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Spectroscopic and density functional theory studies of 7-hydroxy-3′-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall)

Cited by 25 publications

References 20 publications

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

A profound density functional theory study to unravel the spectroscopic and molecular properties of two Flavanols differing in α‐pyrone ring position

Benzofuran–stilbene hybrid compounds: an antioxidant assessment – a DFT study

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