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Tytuł:
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DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands.
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Autorzy:
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Mikhailov OV; Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia.
Chachkov DV; Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences-Branch of Federal Scientific Center 'Scientific Research Institute for System Analysis of the RAS', Lobachevskii Street 2/31, 420111 Kazan, Russia.
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Źródło:
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International journal of molecular sciences [Int J Mol Sci] 2020 Nov 29; Vol. 21 (23). Date of Electronic Publication: 2020 Nov 29.
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Typ publikacji:
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Journal Article
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Język:
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English
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Imprint Name(s):
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Original Publication: Basel, Switzerland : MDPI, [2000-
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MeSH Terms:
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Density Functional Theory*
Models, Molecular*
Benzene/*chemistry
Cobalt/*chemistry
Macrocyclic Compounds/*chemistry
Oxygen/*chemistry
Porphyrins/*chemistry
Ligands ; Molecular Conformation ; Thermodynamics
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References:
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Phys Chem Chem Phys. 2008 Nov 28;10(44):6615-20. (PMID: 18989472)
Int J Mol Sci. 2020 Feb 22;21(4):. (PMID: 32098293)
Science. 2017 Jan 6;355(6320):49-52. (PMID: 28059761)
Inorg Chem. 2020 Nov 16;59(22):16531-16544. (PMID: 33138368)
Materials (Basel). 2020 Jul 15;13(14):. (PMID: 32679851)
Phys Rev A Gen Phys. 1988 Sep 15;38(6):3098-3100. (PMID: 9900728)
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. (PMID: 10062328)
J Am Chem Soc. 2006 Feb 15;128(6):1804-5. (PMID: 16464075)
Phys Rev B Condens Matter. 1996 Dec 15;54(23):16533-16539. (PMID: 9985776)
J Comput Chem. 2018 Jan 15;39(2):130-138. (PMID: 29094373)
Angew Chem Int Ed Engl. 2000 May;39(9):1676-1679. (PMID: 10820474)
Inorg Chem. 2001 Apr 23;40(9):2201-3. (PMID: 11304167)
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Contributed Indexing:
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Keywords: DFT method; benzo-derivative; cobalt; macrocyclic chelate; oxidation state VI; oxo ligand; porphyrazine
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Substance Nomenclature:
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0 (Ligands)
0 (Macrocyclic Compounds)
0 (Porphyrins)
3G0H8C9362 (Cobalt)
J64922108F (Benzene)
S88TT14065 (Oxygen)
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Entry Date(s):
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Date Created: 20201202 Date Completed: 20210305 Latest Revision: 20210305
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Update Code:
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20240105
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PubMed Central ID:
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PMC7730303
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DOI:
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10.3390/ijms21239085
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PMID:
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33260355
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Based on the results of a quantum chemical calculation using the DFT method with the OPBE/TZVP and B3PW91/TZVP levels, the possibility of the existence of three cobalt heteroligand complexes containing in the inner coordination sphere porphyrazine, di[benzo]- and tetra[benzo]porphyrazine, and two oxygen (O 2- ) ions with probable oxidation state VI of Co, which is unknown for this element at the present time, was shown. Data on the structural parameters are presented. It was shown that CoN 4 chelate nodes as well as all metal-chelate and non-chelate cycles in each of these complexes, were strictly planar. Besides, the bond angles formed by two donor nitrogen atoms and a Co atom were close or equal to 90°, while the bond angles formed by donor atoms N, Co, and O, in most cases, albeit insignificantly, differed from this value. Good agreement between the calculated data obtained using the above two versions of the DFT method was found. Standard thermodynamic parameters of formation (standard enthalpy Δ H 0 f , 298 , entropy S 0 f , 298 and Gibbs's energy Δ G 0 f , 298 ) for the indicated complexes were presented too.
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