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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24461
|2 doi
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|a pubmed24n0877.xml
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|a (DE-627)NLM263303225
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|a (NLM)27510431
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Paschoal, D
|e verfasserin
|4 aut
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|a Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 19.07.2018
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|a Date Revised 19.07.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a NMR
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|a NMR-DKH
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|a Pt-195 chemical shift
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|a ab initio
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|a all-electron Gaussian basis set
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|a platinum complexes
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|a relativistic effects
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|a structure prediction
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| 700 |
1 |
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|a Guerra, C Fonseca
|e verfasserin
|4 aut
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| 700 |
1 |
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|a de Oliveira, M A L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ramalho, T C
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dos Santos, H F
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 26 vom: 05. Okt., Seite 2360-73
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:37
|g year:2016
|g number:26
|g day:05
|g month:10
|g pages:2360-73
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|u http://dx.doi.org/10.1002/jcc.24461
|3 Volltext
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