Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

Fazl-i-Sattar,; Ullah, Zakir; Ata-ur-Rahman, Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

doi:10.1016/j.saa.2015.01.022

Cited by 62 publications

(6 citation statements)

References 24 publications

(23 reference statements)

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“…The energy minima optimization of all compounds was carried out at B3LYP/6-31G (d, p) levels of theory. The B3LYP method provides a nice balance between cost and accuracy, and it is known to perform very well for the prediction of geometries of a number of synthetic [ 31 , 32 ] and natural products [ 33 , 34 ]. Frequency simulations were performed at the same level, to confirm the optimized geometries as a true minimum (no imaginary frequency was observed).…”

Section: Methodsmentioning

confidence: 99%

Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study

et al. 2015

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We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10–20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

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Section: Methodsmentioning

confidence: 99%

Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study

et al. 2015

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“…Figure denotes the electron density diagram of pristine δ‐P and the electron density of δ‐P after adsorption of formaldehyde. Besides, the electron density gives the clear perception on formaldehyde molecular adsorption that leads to difference in the electron density of δ‐P as 0.9088 e/a.u. 3 , 0.8691 e/a.u.…”

Section: Outcomes and Discussionmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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We investigated the electronic properties and the structural firmness of δ‐phosphorene nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a band gap of 0.363 eV. We used δ‐P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and δ‐P. The charge transfer analysis reveals that δ‐P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of δ‐P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with δ‐P. Thus, the result shows that δ‐P sheets can be used as a base substrate for formaldehyde vapors.

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“…In this part, we used the molecular ESP to predict the possible positions of non-covalent interactions. The molecular ESP uses atomic nuclei and electrons to shape the space around the molecule to provide the charge density distribution of the molecule 52 . The ESP of AP and OMT molecules in the gas and MeOH-solvent phases were calculated and described in Figure 9a-d.…”

Section: Espmentioning

confidence: 99%

“…The most important orbital in a molecule is the molecular frontier orbital, called the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) 52 . These orbitals determine how the molecules interact with other substances 53 .…”

Section: Homo and Lumo Analysismentioning

confidence: 99%

Exploring the Formation Mechanism of Coamorphous Andrographolide-Oxymatrine Based on Molecular Dynamics and Spectroscopy

Fang

Huang

et al. 2022

Journal of Pharmaceutical Sciences

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Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

Cited by 62 publications

References 24 publications

Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study

Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Exploring the Formation Mechanism of Coamorphous Andrographolide-Oxymatrine Based on Molecular Dynamics and Spectroscopy

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