A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00066070" target="_blank" >RIV/00216224:14740/13:00066070 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C3CP44440F" target="_blank" >http://dx.doi.org/10.1039/C3CP44440F</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C3CP44440F" target="_blank" >10.1039/C3CP44440F</a>

Result language
angličtina
Original language name
A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes
Original language description
A methodology for optimizing the geometry and calculating the NMR shielding constants is calibrated for octahedral complexes of Pt(IV) and Ir(III) with modified nucleic acid bases. The performance of seven different functionals (BLYP, B3LYP, BHLYP, BP86,TPSS, PBE, and PBE0) in optimizing the geometry of transition-metal complexes is evaluated using supramolecular clusters derived from X-ray data. The effects of the size of the basis set (ranging from SVP to QZVPP) and the dispersion correction (D3) onthe interatomic distances are analyzed. When structural deviations and computational demands are employed as criteria for evaluating the optimizations of these clusters, the PBE0/def2-TZVPP/D3 approach provides excellent results. In the next step, the PBE0/def2-TZVPP approach is used with the continuum-like screening model (COSMO) to optimize the geometry of single molecules for the subsequent calculation of the NMR shielding constants in solution.
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/GAP206%2F12%2F0539" target="_blank" >GAP206/12/0539: Structure and dynamics of transition-metal complexes and their interaction with cavitands</a><br>
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

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