Počet záznamů: 1
Evidence for the dimer-of-(mixed-valent dimers) configuration in tetranuclear {(mu(4)-TCNX)[Ru(NH3)(5)](4)}(8+), TCNX = TCNE and TCNQ, from DFT calculations
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SYSNO ASEP 0335779 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Evidence for the dimer-of-(mixed-valent dimers) configuration in tetranuclear {(mu(4)-TCNX)[Ru(NH3)(5)](4)}(8+), TCNX = TCNE and TCNQ, from DFT calculations Překlad názvu Evidence konfigurace Dimer- (dimery se smíšenou valencí) ve čtyřjaderném komplexu {(mu(4)-TCNX)[Ru(NH3)(5)](4)}(8+), TCNX = TCNE a TCNQ, na základě DFT výpočtů Tvůrce(i) Záliš, Stanislav (UFCH-W) RID, ORCID
Sarkar, B. (DE)
Duboc, C. (FR)
Kaim, A. (DE)Zdroj.dok. Monatshefte fur Chemie. - : Springer - ISSN 0026-9247
Roč. 140, č. 7 (2009), s. 765-773Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. AT - Rakousko Klíč. slova Density functional calculations ; Transition metal compounds ; Ruthenium complexes ; redox states Vědní obor RIV CG - Elektrochemie CEP OC 139 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy KAN100400702 GA AV ČR - Akademie věd CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000266926500005 DOI 10.1007/s00706-009-0129-3 Anotace DFT calculations of the complex ions {(mu(4)-TCNX)[Ru(NH3)(5)](4)}(8+), TCNX = tetracyanoethene (TCNE) and 7,7,8,8-tetracyano-p-quinodimethane (TCNQ), yield triplet state energy minimum structures with nonplanar bridging ligands. The calculated C-C bond distances and twist angles confirm considerable metal-to-ligand electron transfer from the metal centers to the TCNE and TCNQ bridges in the lowest triplet and singlet states. The resulting situation, involving a weak interaction between two strongly coupled malonodinitrilato-bridged (RuRu2.5)-Ru-2.5 entities (Class III), agrees with experimental results; the near-orthogonality found for the ground states of the molecular ions explains the observed magnetic exchange coupling between two S = 1/2 sites, the 1,258 cm(-1) absorption in the IR spectrum of the TCNE complex, and the reversible two-electron oxidation. The nitrile stretching frequency shifts were reasonably reproduced by the calculations. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2010
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