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Aquanitrato Complexes of Palladium, Rhodium, and Platinum : A Comparative 15N NMR and DFT Study. / Vasilchenko, Danila B.; Tkachev, Sergey V.; Tsipis, Athanassios C.

In: European Journal of Inorganic Chemistry, Vol. 2018, No. 5, 07.02.2018, p. 627-639.

Research output: Contribution to journal › Article › peer-review

Harvard

Vasilchenko, DB, Tkachev, SV & Tsipis, AC 2018, 'Aquanitrato Complexes of Palladium, Rhodium, and Platinum: A Comparative 15N NMR and DFT Study', European Journal of Inorganic Chemistry, vol. 2018, no. 5, pp. 627-639. https://doi.org/10.1002/ejic.201701140

APA

Vasilchenko, D. B., Tkachev, S. V., & Tsipis, A. C. (2018). Aquanitrato Complexes of Palladium, Rhodium, and Platinum: A Comparative 15N NMR and DFT Study. European Journal of Inorganic Chemistry, 2018(5), 627-639. https://doi.org/10.1002/ejic.201701140

Vancouver

Vasilchenko DB, Tkachev SV, Tsipis AC. Aquanitrato Complexes of Palladium, Rhodium, and Platinum: A Comparative 15N NMR and DFT Study. European Journal of Inorganic Chemistry. 2018 Feb 7;2018(5):627-639. doi: 10.1002/ejic.201701140

Author

Vasilchenko, Danila B. ; Tkachev, Sergey V. ; Tsipis, Athanassios C. / Aquanitrato Complexes of Palladium, Rhodium, and Platinum : A Comparative 15N NMR and DFT Study. In: European Journal of Inorganic Chemistry. 2018 ; Vol. 2018, No. 5. pp. 627-639.

BibTeX

@article{5e1514880b354308b8c4180fcda23fc6,
title = "Aquanitrato Complexes of Palladium, Rhodium, and Platinum: A Comparative 15N NMR and DFT Study",
abstract = "The accurate prediction of 15N nuclear magnetic resonance (NMR) chemical shifts for three sets of nitrato and mixed-ligand aquanitrato rhodium (9 complexes), palladium (11 complexes) and platinum (11 complexes) systems was achieved using density functional theory (DFT) calculations employing the GIAO-PBE0/ADZP(M)∪6-31+G(d)(E)/PCM (M = Rh, Pd, or Pt, E = main group element) computational protocol. A comparison of δcalcd 15N NMR chemical shifts with δexptl 15N NMR chemical shifts reveals that the DFT calculations correctly predict the division of signals into two groups, the first one involving the PdII, PtII, and RhIII nitrato complexes, and the second the PtIV and PdIV nitrato complexes. Hydrogen bonds and the number of nitrato ligands and their coordination mode remarkably affect the δcalcd 15N chemical shift. Generally, the experimentally observed chemical shifts are found in a sufficiently narrower range for each metal center in comparison to the calculated ones due to an averaging action of the outer-sphere interactions of complexes with external molecules of water and nitric acid.",
keywords = "Density functional calculations, Nitrates, Palladium, Platinum, Rhodium, CHEMICAL-SHIFTS, NITRIC-ACID SOLUTIONS, CRYSTAL-STRUCTURE, WATER-EXCHANGE, NITRATE SOLUTIONS, SHIELDING CONSTANTS, BASIS-SETS, PT-195 NMR, DENSITY-FUNCTIONAL THEORY, FISSION PLATINOIDS",
author = "Vasilchenko, {Danila B.} and Tkachev, {Sergey V.} and Tsipis, {Athanassios C.}",
year = "2018",
month = feb,
day = "7",
doi = "10.1002/ejic.201701140",
language = "English",
volume = "2018",
pages = "627--639",
journal = "European Journal of Inorganic Chemistry",
issn = "1434-1948",
publisher = "Wiley-VCH Verlag",
number = "5",

}

RIS

TY - JOUR

T1 - Aquanitrato Complexes of Palladium, Rhodium, and Platinum

T2 - A Comparative 15N NMR and DFT Study

AU - Vasilchenko, Danila B.

AU - Tkachev, Sergey V.

AU - Tsipis, Athanassios C.

PY - 2018/2/7

Y1 - 2018/2/7

N2 - The accurate prediction of 15N nuclear magnetic resonance (NMR) chemical shifts for three sets of nitrato and mixed-ligand aquanitrato rhodium (9 complexes), palladium (11 complexes) and platinum (11 complexes) systems was achieved using density functional theory (DFT) calculations employing the GIAO-PBE0/ADZP(M)∪6-31+G(d)(E)/PCM (M = Rh, Pd, or Pt, E = main group element) computational protocol. A comparison of δcalcd 15N NMR chemical shifts with δexptl 15N NMR chemical shifts reveals that the DFT calculations correctly predict the division of signals into two groups, the first one involving the PdII, PtII, and RhIII nitrato complexes, and the second the PtIV and PdIV nitrato complexes. Hydrogen bonds and the number of nitrato ligands and their coordination mode remarkably affect the δcalcd 15N chemical shift. Generally, the experimentally observed chemical shifts are found in a sufficiently narrower range for each metal center in comparison to the calculated ones due to an averaging action of the outer-sphere interactions of complexes with external molecules of water and nitric acid.

AB - The accurate prediction of 15N nuclear magnetic resonance (NMR) chemical shifts for three sets of nitrato and mixed-ligand aquanitrato rhodium (9 complexes), palladium (11 complexes) and platinum (11 complexes) systems was achieved using density functional theory (DFT) calculations employing the GIAO-PBE0/ADZP(M)∪6-31+G(d)(E)/PCM (M = Rh, Pd, or Pt, E = main group element) computational protocol. A comparison of δcalcd 15N NMR chemical shifts with δexptl 15N NMR chemical shifts reveals that the DFT calculations correctly predict the division of signals into two groups, the first one involving the PdII, PtII, and RhIII nitrato complexes, and the second the PtIV and PdIV nitrato complexes. Hydrogen bonds and the number of nitrato ligands and their coordination mode remarkably affect the δcalcd 15N chemical shift. Generally, the experimentally observed chemical shifts are found in a sufficiently narrower range for each metal center in comparison to the calculated ones due to an averaging action of the outer-sphere interactions of complexes with external molecules of water and nitric acid.

KW - Density functional calculations

KW - Nitrates

KW - Palladium

KW - Platinum

KW - Rhodium

KW - CHEMICAL-SHIFTS

KW - NITRIC-ACID SOLUTIONS

KW - CRYSTAL-STRUCTURE

KW - WATER-EXCHANGE

KW - NITRATE SOLUTIONS

KW - SHIELDING CONSTANTS

KW - BASIS-SETS

KW - PT-195 NMR

KW - DENSITY-FUNCTIONAL THEORY

KW - FISSION PLATINOIDS

UR - http://www.scopus.com/inward/record.url?scp=85041138574&partnerID=8YFLogxK

U2 - 10.1002/ejic.201701140

DO - 10.1002/ejic.201701140

M3 - Article

AN - SCOPUS:85041138574

VL - 2018

SP - 627

EP - 639

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

SN - 1434-1948

IS - 5

ER -

ID: 12079992