Synthesis and structural analysis of complexes based on α-amino ketone derived from benzimidazole

DOI: 10.1016/j.molstruc.2020.129716

Source and publish data:

Journal of Molecular Structure (2021)

Update date:2022-08-10

Topics:

Authors:

Albota, Florin

Ferbinteanu, Marilena

Hirtopeanu, Anca

Oprea, Ovidiu Cristian

Stanescu, Michaela Dina

Stanica, Nicolae

Stefanov, Cristina

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Article abstract of DOI:10.1016/j.molstruc.2020.129716

Two cobalt (II) and nickel (II) coordination compounds have been synthesized starting from 2-(1H-benzimidazol-1-yl)-1-phenylethanone, an α-amino ketone with the N atom belonging to an imidazole ring. The newly synthesized compounds have been characterized by spectral methods (IR, UV-Vis-NIR), thermal analysis, magnetic data and single-crystal X-ray diffraction. The single-crystal X-ray structure of the cobalt (II) complex shows a tetragonal octahedral geometry with four organic ligands in the equatorial plane and two nitrate ions in the axial positions. An interesting feature is the dynamic disordering of the distortions inside the coordination units, due to one intra-molecular hydrogen bond traveling between one nitrate axial ligand and each of the four organic ligands. The electronic structure calculations, in the frame of Density Functional Theory (DFT), are sustaining this hypothesis, revealing optimized molecular geometries less symmetrical than the experimental shape, which is an average over equivalent distortions. The modeled reaction coordinate gave a shallow barrier, 2.36 kcal/mol, for the transformation between the four equivalent geometries corresponding to the intramolecular floppy hydrogen bonding. Entering methodological issues, we showed that the Time Dependent (TD) routines for computing electronic spectra in the DFT frame cannot account completely for ligand field driven d-d transitions. However, with dedicated analysis, useful information on the ligand field scheme can be extracted.

Full text of DOI:10.1016/j.molstruc.2020.129716

Journal Pre-proof

Synthesis and Structural Analysis of Complexes based on α-Amino

Ketone Derived from Benzimidazole

Michaela Dina Stanescu , Cristina Stefanov , Florin Albota ,

Anca Hirtopeanu , Ovidiu Cristian Oprea , Nicolae Stanica ,

Marilena Ferbinteanu

PII:

S0022-2860(20)32029-9

DOI:

Reference:

https://doi.org/10.1016/j.molstruc.2020.129716

MOLSTR 129716

To appear in:

Journal of Molecular Structure

Received date:

Revised date:

Accepted date:

10 July 2020

30 November 2020

1 December 2020

Please cite this article as: Michaela Dina Stanescu , Cristina Stefanov , Florin Albota ,

Anca Hirtopeanu , Ovidiu Cristian Oprea , Nicolae Stanica , Marilena Ferbinteanu , Synthesis

and Structural Analysis of Complexes based on α-Amino Ketone Derived from Benzimidazole, Journal

of Molecular Structure (2020), doi: https://doi.org/10.1016/j.molstruc.2020.129716

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