Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies
Joint Authors
Ghogomu, Julius Numbonui
Nkungli, Nyiang Kennet
Bine, Fritzgerald Kogge
Numbonui, Tasheh Stanley
Source
Bioinorganic Chemistry and Applications
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-09-26
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Herein is presented a density functional theory (DFT) study of reactivity and structural properties of transition metal complexes of the Schiff base ligand 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic acid (hereafter denoted EDA2BB) with Cu(II), Mn(II), Ni(II), and Co(II).
The quantum theory of atoms-in-molecules (QTAIM), conceptual DFT, natural population analysis (NPA), and molecular electrostatic potential (MEP) methods have been used.
Results have revealed a distorted octahedral geometry around the central metal ion in each gas phase complex.
In the DMSO solvent, a general axial elongation of metal-oxygen bonds involving ancillary water ligands has been observed, suggestive of loosely bound water molecules to the central metal ion that may be acting as solvent molecules.
Weak, medium, and strong intramolecular hydrogen bonds along with hydrogen-hydrogen and van der Waals interactions have been elucidated in the complexes investigated via geometric and QTAIM analyses.
From the chemical hardness values, the complex [Co(EDA2BB)(OH2)2] is the hardest, while [Cu(EDA2BB)(OH2)2] is the softest.
Based on the global electrophilicity index, the complexes [Ni(EDA2BB)(OH2)2] and [Cu(EDA2BB)(OH2)2] are the strongest and weakest electrophiles, respectively, among the complexes studied.
In conclusion, the reactivity of the complexes is improved vis-à-vis the ligand, and stable geometries of the complexes are identified, alongside their prominent electrophilic and nucleophilic sites.
American Psychological Association (APA)
Bine, Fritzgerald Kogge& Nkungli, Nyiang Kennet& Numbonui, Tasheh Stanley& Ghogomu, Julius Numbonui. 2018. Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies. Bioinorganic Chemistry and Applications،Vol. 2018, no. 2018, pp.1-11.
https://search.emarefa.net/detail/BIM-1123154
Modern Language Association (MLA)
Bine, Fritzgerald Kogge…[et al.]. Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies. Bioinorganic Chemistry and Applications No. 2018 (2018), pp.1-11.
https://search.emarefa.net/detail/BIM-1123154
American Medical Association (AMA)
Bine, Fritzgerald Kogge& Nkungli, Nyiang Kennet& Numbonui, Tasheh Stanley& Ghogomu, Julius Numbonui. Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies. Bioinorganic Chemistry and Applications. 2018. Vol. 2018, no. 2018, pp.1-11.
https://search.emarefa.net/detail/BIM-1123154
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1123154