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• W3201047263 endingPage "131488" @default.
• W3201047263 startingPage "131488" @default.
• W3201047263 abstract "• Atypical octahedral complex zinc(II) bis ((1R,2R)−1,2-diaminocyclohexane) dinitrate. • Crystallographic electron density analysis. • Theoretical topology of the electron density and its correlation with the experiment. • Charge transfer phenomena and their effect on the geometry of the metal chromophore. The topic of the study is crystallographic experimental and theoretical electron density analyses of entitled complex zinc(II) bis ((1R,2R)-1,2-diaminocyclohexane) dinitrate (1) , showing an atypical of Zn II -ion octahedral geometry of the metal chromophore (ZnO 2 N 4. ) The ligand 1,2-diaminocyclohexane (L) is characterized by a diversity of coordination modes with transition metal ions. Also, it has been broadly used to design of new metal-organic anticancer medications, for instance, looking at its Pt II -complex (oxaliplatin) at clinical trials. Its coordination capability of Zn II -ion reveals mainly complexes with a distorted T d * geometry of the metal chromophore, including cases of complexes of simply N-substituted derivatives of the ligand. These empirical arguments arise a very important question: What are the governing molecular and environmental factors causing for the observed geometry of the chromophore in complex (1) ? In order to address this question, we shed light on correlation among molecular structure ⇔ electronic structure ⇔ nature of metal-to-ligand bond (M L) ⇔ energetics of M L bond ⇔ thermodynamics of Zn II –metal organics of 1,2-diaminocyclohexane. A comparative analysis between octahedral complex (1) and classical tetrahedral coordination compounds of Zn II –ion with 1,2-diaminocyclohexane and ethylenediamine (en) is carried out. High resolution crystallographic data are used. Static and molecular dynamics ab initio methods and those based on density functional theory are employed. The methods of atoms in molecules (AIM) and natural bond orbital (NBO) are utilized, as well." @default.
• W3201047263 created "2021-09-27" @default.
• W3201047263 creator A5049611769 @default.
• W3201047263 creator A5050311802 @default.
• W3201047263 date "2022-01-01" @default.
• W3201047263 modified "2023-09-25" @default.
• W3201047263 title "Crystallographic and theoretical study of the atypical distorted octahedral geometry of the metal chromophore of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate" @default.
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• W3201047263 doi "https://doi.org/10.1016/j.molstruc.2021.131488" @default.
• W3201047263 hasPublicationYear "2022" @default.
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