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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/LH13015" target="_blank" >LH13015: Fotoaktivace metaloproteinů: strukturní dynamika a přenos elektronu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

54

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

3491-3500

Kód UT WoS článku

000352518600052

EID výsledku v databázi Scopus

2-s2.0-84926442371