Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

Zaater, Sihem; Bouchoucha, Afaf; Djebbar, Safia; Brahimi, Méziane

doi:10.1016/j.molstruc.2016.06.047

Cited by 21 publications

(13 citation statements)

References 64 publications

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“…A color pattern describing various amounts of the electrostatic potential in rising sequence at the surface is as follows: red < yellow < green < light blue < blue. Red colour displays nucleophilic area while blue displays electrophilic area [35, 36, 37, 38]. The yellow, green and light blue colours characterized somewhat electron rich; neutral and somewhat electron defective areas, respectively [39, 40].…”

Section: Resultsmentioning

confidence: 99%

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Rouhani

2019

Heliyon

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This investigation deals with some structural and spectroscopic aspects of propolisbenzofuran B molecule as one of the most important bioactive molecules which exists in the bee propolis composition. FT-IR vibrational analysis carried-out at B3LYP/6–311++G(d,p) level of the theory. 1H and 13C NMR chemical shift have been predicted with GIAO method. TD- DFT calculations have been established to predict the UV- Vis spectral analysis for propolisbenzofuran B molecule. The detailed structural analysis such as electronic characterization, HOMO and LUMO, DOS plot, Molecular Electronic Potential (MEP), Natural Bond Orbital (NBO) are performed and discussed for studied molecule.

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Section: Resultsmentioning

confidence: 99%

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Rouhani

2019

Heliyon

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“…9 and 10). Red colour depicts nucleophilic region while blue depicts electrophilic region [44, 45, 46, 47]. The yellow, green and light blue colours portrayed slightly electron rich; neutral and slightly electron deficient regions respectively [48, 49].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Devi

Fatma

Shukla

et al. 2018

Heliyon

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The synthesized compound (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) was characterised by Ultraviolet, FT-Infra Red, 1H, 13C Nuclear Magnetic Resonance and mass spectroscopy. The compound was further subjected to quantum chemical calculations at the level of density functional theory (DFT) using 6-31G (d,p) basis sets method with B3LYP and CAM-B3LYP hybrid functionals. The intramolecular interactions, polarizability, hyperpolarizability and nonlinear optical properties of the title compound were also incorporated in the study. The total first static hyperpolarizability (β0 = 19.477 × 10−30 and 16.924 × 10−30 esu) value was also computed and indicated the title molecule as an interesting forthcoming NLO material. The other thermodynamic properties (entropy, heat capacity and zero vibrational energy) were also discussed. The study also includes NBO computations, complete vibrational assignments, Mulliken charges, UV–Visible spectral analysis and HOMO–LUMO energies. The regions of low and high electron density were obtained from MESP and ESP maps. The calculated parameters for BCOPCA using aforementioned functions are harmonious with the experimental findings. The in-vitro antimicrobial activity and molecular docking studies of BCOPCA were also done and showed a good correlation.

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“…The theoretical calculation was performed with the Gaussian 09 software package. The frontier molecular orbitals of ligands and the Pd(II) complex were represented using density functional theory (DFT) with the B3LYP hybrid level at the LanL2Dz basis set [13,14]. The neutral bond orbital (NBO) analysis of the compounds was achieved using the Gaussian 09 program at the B3LYP/LanL2Dz level of theory [15].…”

Section: Computational Detailsmentioning

confidence: 99%

Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

Mohamad¹,

Ali²,

Gerber³

et al. 2022

Bull. Chem. Soc. Eth.

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ABSTRACT. A novel distorted square-planar palladium(II) complex of the type [Pd(Hdz)(PPh3)Cl], where (Hdz = dithizone mono deprotonate and PPh3 = triphenylphosphine), was synthesized in dichloromethane reactions between PdCl2 and a mixture of Hdz and PPh3. The new Pd(II) complex has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, and single-crystal X-ray diffraction. An X-ray diffraction study revealed the structure of this complex, indicating distorted square planar coordination geometry around the Pd(II) ion by N, S, P, and Cl donor atoms. XRD analysis has also shown that the Pd(II) complex contains one five-membered ring formed by the coordination of the Hdz ligand through the nitrogen and sulfur atoms to the palladium metal center. To comprehend the strength of nucleophilic and electrophilic attack between the ligands and metal ions, the natural bond orbital (NBO) was used. Finally, density functional theory (DFT) was used to show the molecular reactivity and stability of the ligands and palladium complex. KEY WORDS: Palladium(II), Dithizone mono deprotonated, Distorted square planar geometry, NBO analysis, DFT calculations Bull. Chem. Soc. Ethiop. 2022, 36(3), 617-626. \ DOI: https://dx.doi.org/10.4314/bcse.v36i3.11

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Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

Cited by 21 publications

References 64 publications

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

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