Unrestricted Density Functional Theory of the Bonding Between NO Radical and Ferrous Ion Full article
| Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Output data | Year: 2004, Volume: 394, Number: 4-6, Pages: 392-396 Pages count : 5 DOI: 10.1016/j.cplett.2004.06.144 | ||
| Tags | FERROUS ION; NITRIC OXIDE; RADICAL; NITROSYL; COMPLEXES; ORBITALS | ||
| Authors |
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| Affiliations |
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Funding (5)
| 1 | Netherlands Organisation for Scientific Research | 047.015.001 |
| 2 | Netherlands Organisation for Scientific Research | 047.015.004 |
| 3 | Siberian Branch of the Russian Academy of Sciences | 4.1.16 |
| 4 | The Ministry of Education and Science of the Russian Federation | A03-2.11-63 |
| 5 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
Abstract:
Bonding between NO and the Fe(II) center to form so-called {FeNO}7 unit has been studied using simplistic Fe(NO)(OH)2 system within the unrestricted density functional theory using hybrid and pure exchange-correlation functionals. To analyze in details the obtained unrestricted solution for ground state with Sz = 3/2 corresponding Kohn–Sham determinant is expanded in the basis of Löwdin–Amos–Hall paired orbitals. This expansion allowed us to assign the electron structure of {FeNO}7 unit as a mixture of charge-transfer configurations {Fe+⋯NO+} and {Fe3+⋯NO−}, and the covalent configuration {Fe2+ = NO0}.
Cite:
Zilberberg I.L.
, Ruzankin S.F.
, Malykhin S.E.
, Zhidomirov G.M.
Unrestricted Density Functional Theory of the Bonding Between NO Radical and Ferrous Ion
Chemical Physics Letters. 2004. V.394. N4-6. P.392-396. DOI: 10.1016/j.cplett.2004.06.144 WOS Scopus РИНЦ ANCAN OpenAlex
Unrestricted Density Functional Theory of the Bonding Between NO Radical and Ferrous Ion
Chemical Physics Letters. 2004. V.394. N4-6. P.392-396. DOI: 10.1016/j.cplett.2004.06.144 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | May 22, 2004 |
| Accepted: | Jun 25, 2004 |
| Published online: | Jul 31, 2004 |
| Published print: | Aug 1, 2004 |
Identifiers:
| Web of science: | WOS:000223463500032 |
| Scopus: | 2-s2.0-4143143359 |
| Elibrary: | 13446942 |
| Chemical Abstracts: | 2004:642023 |
| Chemical Abstracts (print): | 141:266222 |
| OpenAlex: | W2092839163 |