Spin–Orbit TDDFT Electronic Structure of Diplatinum(II,II) Complexes

[Pt2(μ-P2O5H2)4]4– (Pt­(pop)) and its perfluoroborated derivative [Pt2(μ-P2O5(BF2)2)4]4– (Pt­(pop-BF2)) are d8–d8 complexes whose electronic excited states can drive reductions and oxidations of relatively inert substrates. We performed spin–orbit (SO) TDDFT calculations on these complexes that acco...

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Vydané v:	Inorganic chemistry Ročník 54; číslo 7; s. 3491 - 3500
Hlavní autori:	Záliš, Stanislav, Lam, Yan-Choi, Gray, Harry B, Vlček, Antonín
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States American Chemical Society 06.04.2015
Predmet:	Computer Simulation Coordination Complexes - chemistry Crystallography, X-Ray Electrons Kinetics Molecular Structure Platinum - chemistry Temperature
ISSN:	0020-1669, 1520-510X, 1520-510X
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