Structure and NMR chemical shifts in Pt(IV) and Ir(III) complexes: Validation of DFT methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F12%3A00057284" target="_blank" >RIV/00216224:14740/12:00057284 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Structure and NMR chemical shifts in Pt(IV) and Ir(III) complexes: Validation of DFT methods
Original language description
Evaluation of DFT methods to calculate structure and NMR chemical shifts for heavy-transition-metal complexes with modified adenines was discussed. Particularly we focused on the role of density functionals and basis sets in geometry optimizations and important role of exact-exchange admixture in functional for the calculation of the NMR chemical shifts for Pt(IV) and Ir(III) complexes.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů