Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F19%3A00108219" target="_blank" >RIV/00216224:14740/19:00108219 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-019-4222-1" target="_blank" >http://dx.doi.org/10.1007/s00894-019-4222-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-019-4222-1" target="_blank" >10.1007/s00894-019-4222-1</a>

Result language
angličtina
Original language name
Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes
Original language description
This work aims to find the most suitable method that is practically applicable for the calculation of P-31 NMR chemical shifts of Pt(II) complexes. The influence of various all-electron and ECP basis sets, DFT functionals, and solvent effects on the optimized geometry was tested. A variety of combinations of DFT functionals BP86, B3LYP, PBE0, TPSSh, CAM-B3LYP, and omega B97XD with all-electron basis sets 6-31G, 6-31G(d), 6-31G(d,p), 6-311G(d,p), and TZVP and ECP basis sets SDD, LanL2DZ, and CEP-31G were used. Chemical shielding constants were then calculated using BP86, PBE0, and B3LYP functionals in combination with the TZ2P basis. The magnitude of spin-orbit interactions was also evaluated.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

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
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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