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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00443289" target="_blank" >RIV/61388955:_____/15:00443289 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b00063" target="_blank" >http://dx.doi.org/10.1021/acs.inorgchem.5b00063</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b00063" target="_blank" >10.1021/acs.inorgchem.5b00063</a>

Result language
angličtina
Original language name
Spin?Orbit TDDFT Electronic Structure of Diplatinum(II,II) Complexes
Original language description
Abstract: [Pt2(?-P2O5H2)4]4? (Pt(pop)) and its perfluoroborated derivative [Pt2(?-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 account for their absorption spectra across the entire UV?vis spectral region. The complexes exhibit both fluorescence and phosphorescence attributable, respectively, to singlet and triplet excited statesof d?*p? origin. These features are energetically isolated from each other (7000 cm?1 for (Pt(pop-BF2)) as well as from higher-lying states (5800 cm?1). The lowest 3d?*p? state is split into three SO states by interactions with higher-lying singlet states with d?p? and, to a lesser extent, p?p? contributions. The spectroscopically allowed d?*p? SO state has 96% singlet character with small admixtures of higher triplets of partial d?p? and p?p? characters that also mix with 3d?*p?, resul
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LH13015" target="_blank" >LH13015: Metalloprotein photoactivation: Structural dynamics and electron transfer</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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