Conversion of thiol to homodisulfide-Schiff base derivative: Synthesis, molecular structure, crystal structure and DFT studies

In the title Schiff base salt, C14H18N3O2+·PF6−, the dihedral angle between the planes of the aromatic and imidazole rings is 24.84 (8)°. The molecular structure exhibits an intramolecular O—H...O hydrogen bond, which generates anS(5) ring motif. In the crystal structure, the cations and anions are connectedviaO—H...N and O—H...F hydrogen bonds, resulting in a trifurcated interaction for the phenolic H atom.

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Synthesis, Crystal Structure and DFT Studies of 4-(2-(4,5-Dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)ethyl)morpholine

Asian Journal of Chemistry ◽

10.14233/ajchem.2021.22961 ◽

2021 ◽

Vol 33 (3) ◽

pp. 611-616

Author(s):

A. Prabhakaran ◽

M. Arockia Doss ◽

E. Dhineshkumar ◽

R. Rajkumar

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Ground State ◽

Molecular Electrostatic Potential ◽

Molecular Geometry ◽

Dft Studies ◽

X Ray Diffraction ◽

Frontier Orbitals ◽

One Pot ◽

X Ray

The title compound 4-(2-(4,5-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl)morpholine (DMTPM) was synthesized using a one-pot multicomponent approach. The molecular structure of the compound was charcterized with 1H & 13C NMR, HR-MS and single-crystal X-ray diffraction. In the ground-state, DMTPM molecular geometry was determined using the DFT based on B3LYP/6-31G(d,p) and compared to the experimental results. In addition, molecular electrostatic potential (MEP) map and molecular frontier orbitals (MFO) were performed and the results obtained were compatible with the electronic properties.

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Synthesis, characterization, crystal structure and DFT studies of a palladium(II) complex with an asymmetric Schiff base ligand

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.11.066 ◽

2019 ◽

Vol 1179 ◽

pp. 732-738 ◽

Cited By ~ 14

Author(s):

Hadi Kargar ◽

Vajiheh Torabi ◽

Alireza Akbari ◽

Reza Behjatmanesh-Ardakani ◽

Muhammad Nawaz Tahir

Keyword(s):

Crystal Structure ◽

Schiff Base ◽

Schiff Base Ligand ◽

Dft Studies

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Synthesis, spectroscopy, X-ray crystal structure, and DFT studies on a platinum(II) Schiff-base complex

Journal of Coordination Chemistry ◽

10.1080/00958972.2012.733379 ◽

2012 ◽

Vol 65 (23) ◽

pp. 4115-4124 ◽

Cited By ~ 7

Author(s):

Alireza Akbari ◽

Mehdi Ahmadi ◽

Reza Takjoo ◽

Frank W. Heinemann

Keyword(s):

Crystal Structure ◽

Schiff Base ◽

Schiff Base Complex ◽

Dft Studies ◽

Base Complex ◽

X Ray

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Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, 3D energy frameworks studies of Schiff base derivative 2,2′-((1Z,1′Z)-(1,2-phenylene bis(azanylylidene)) bis(methanylylidene)) diphenol

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130910 ◽

2021 ◽

pp. 130910

Author(s):

Chandini KM ◽

Fares Hezam Al-Ostoot ◽

Eman E. Shehata ◽

Nuha Y. Elamin ◽

Hela Ferjani ◽

...

Keyword(s):

Crystal Structure ◽

Schiff Base ◽

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Base Derivative

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Crystal structure of 4-[(3-methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid methanol monosolvate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989018016262 ◽

2018 ◽

Vol 74 (12) ◽

pp. 1847-1850 ◽

Cited By ~ 3

Author(s):

Saima Kamaal ◽

Md. Serajul Haque Faizi ◽

Akram Ali ◽

Musheer Ahmad ◽

Turganbay Iskenderov

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Hydrogen Bond ◽

Schiff Base ◽

Three Dimensional ◽

Supramolecular Architecture ◽

Zwitterionic Form ◽

Compound C ◽

Benzene Rings ◽

Solvent Molecules

In the crystal of the title compound, C15H13NO4·CH3OH, the Schiff base molecule exists in the zwitterionic form; an intramolecular N—H...O hydrogen bond stabilizes the molecular structure. The benzene rings are nearly co-planar, subtending a dihedral angle of 5.34 (2)°. In the crystal, classical O—H...O and weak C—H...O hydrogen bonds link the Schiff base molecules and methanol solvent molecules into a three-dimensional supramolecular architecture. The crystal studied was refined as an inversion twin.

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