Spin-Crossing in an Organometallic Pt-Benzene Complex

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33147634" target="_blank" >RIV/61989592:15310/13:33147634 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00392510
Result on the web
<a href="http://dx.doi.org/10.1021/ct400016c" target="_blank" >http://dx.doi.org/10.1021/ct400016c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct400016c" target="_blank" >10.1021/ct400016c</a>

Result language
angličtina
Original language name
Spin-Crossing in an Organometallic Pt-Benzene Complex
Original language description
The interaction between the Pt atom and the benzene (Bz) molecule was investigated theoretically, using a symmetric Pt Bz half-sandwich complex. Various levels of wave function theory (HF, MP2, CCSD(T), CASPT2, multistate (MS) MS-CASPT2) together with several functionals (PBE, PBE+D3, PBE+vdW, PBE/EE+vdW) of the density functional theory (DFT) were complemented by quantum Monte Carlo (QMC) calculations. Spin-orbit coupling (SOC) effects were also taken into account at the CASPT2 and DFT levels of theory. The inclusion of dynamic correlation energy was found to be essential to maintaining the stability of the complex. The dative type of bonding was identified to be responsible for the Pt-Bz binding in the ground state. Single-reference CCSD(T) and MP2 as well as multireference CASPT2 and MS-CASPT2 methods reveal that the interaction curve has a single energy minimum (corresponding to the S-1(0) state) and a shoulder (arising from the crossing between the S-1(0) and D-3(3) states) at lon
Czech name
—
Czech description
—

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
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)