Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

Dalton Transactions ◽

10.1039/c7dt00117g ◽

2017 ◽

Vol 46 (9) ◽

pp. 2861-2873 ◽

Author(s):

L. Jonas L. Häller ◽

Elena Mas-Marzá ◽

Mateusz K. Cybulski ◽

Rajashekharayya A. Sanguramath ◽

Stuart A. Macgregor ◽

...

Keyword(s):

Dft Calculations ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Relativistic Dft ◽

Ru Complexes ◽

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

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Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

Dalton Transactions ◽

10.1039/c3dt53594k ◽

2014 ◽

Vol 43 (14) ◽

pp. 5409-5426 ◽

Author(s):

Athanassios C. Tsipis ◽

Ioannis N. Karapetsas

Keyword(s):

Dft Calculations ◽

Anticancer Agents ◽

Antitumor Agents ◽

Chemical Shifts ◽

Accurate Prediction ◽

Nmr Chemical Shifts ◽

Relativistic Dft ◽

Square Planar ◽

Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

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Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of183W NMR Chemical Shifts

Chemistry - A European Journal ◽

10.1002/chem.200600488 ◽

2006 ◽

Vol 12 (33) ◽

pp. 8460-8471 ◽

Author(s):

Alessandro Bagno ◽

Marcella Bonchio ◽

Jochen Autschbach

Keyword(s):

Dft Calculations ◽

Computational Modeling ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Relativistic Dft

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Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of183W NMR Chemical Shifts.

10.1002/chin.200702010 ◽

2007 ◽

Vol 38 (2) ◽

Author(s):

Alessandro Bagno ◽

Marcella Bonchio ◽

Jochen Autschbach

Keyword(s):

Dft Calculations ◽

Computational Modeling ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Relativistic Dft

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Four-component relativistic DFT calculations of77Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules

Journal of Computational Chemistry ◽

10.1002/jcc.23993 ◽

2015 ◽

Vol 36 (23) ◽

pp. 1756-1762 ◽

Author(s):

Yury Yu. Rusakov ◽

Leonid B. Krivdin

Keyword(s):

Dft Calculations ◽

Chemical Shifts ◽

Computational Scheme ◽

Nmr Chemical Shifts ◽

Relativistic Dft

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Relativistic DFT calculations of structure and 119 Sn NMR chemical shifts for bent M Sn C bonding in Power’s metallostannylenes of chromium, molybdenum, tungsten and iron and diaryl stannylenes

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2016.05.006 ◽

2016 ◽

Vol 815-816 ◽

pp. 23-34

Author(s):

Krishna K. Pandey

Keyword(s):

Dft Calculations ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Relativistic Dft

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DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walled carbon nanotubes

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2874 ◽

2012 ◽

Vol 50 (2) ◽

pp. 142-151 ◽

Author(s):

Teobald Kupka ◽

Elżbieta Chełmecka ◽

Karol Pasterny ◽

Michał Stachów ◽

Leszek Stobiński

Keyword(s):

Carbon Nanotubes ◽

Dft Calculations ◽

13C Nmr ◽

Chemical Shifts ◽

Small Diameter ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

13C Nmr Chemical Shifts ◽

Walled Carbon Nanotubes

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

Physical Chemistry Chemical Physics ◽

10.1039/c3cp44440f ◽

2013 ◽

Vol 15 (20) ◽

pp. 7740 ◽

Author(s):

Jan Vícha ◽

Michael Patzschke ◽

Radek Marek

Keyword(s):

Chemical Shifts ◽

Iridium Complexes ◽

Nmr Chemical Shifts ◽

Relativistic Dft

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DFT calculations of O–H⋯O 1H NMR chemical shifts in investigating enol-enol tautomeric equilibria: Probing the impacts of intramolecular hydrogen bonding vs stereoelectronic interactions

Tetrahedron ◽

10.1016/j.tet.2020.130979 ◽

2020 ◽

Vol 76 (9) ◽

pp. 130979 ◽

Author(s):

Michael G. Siskos ◽

Panayiotis C. Varras ◽

Ioannis P. Gerothanassis

Keyword(s):

Hydrogen Bonding ◽

Dft Calculations ◽

1H Nmr ◽

Chemical Shifts ◽

Intramolecular Hydrogen Bonding ◽

Nmr Chemical Shifts ◽

Tautomeric Equilibria ◽

Intramolecular Hydrogen ◽

Stereoelectronic Interactions

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DFT calculations of structures, 13C NMR chemical shifts and Raman RBM mode of simple models of ultra small diameter (4,0) zigzag hydroxylated single wall carbon nanotubes

Synthetic Metals ◽

10.1016/j.synthmet.2012.02.002 ◽

2012 ◽

Vol 162 (7-8) ◽

pp. 573-583 ◽

Author(s):

Teobald Kupka ◽

Michał Stachów ◽

Elżbieta Chełmecka ◽

Karol Pasterny ◽

Leszek Stobiński

Keyword(s):

Carbon Nanotubes ◽

Dft Calculations ◽

13C Nmr ◽

Chemical Shifts ◽

Small Diameter ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

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Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt2+and Au3+Complexes

Journal of Chemical Theory and Computation ◽

10.1021/ct200366n ◽

2011 ◽

Vol 7 (12) ◽

pp. 3909-3923 ◽

Author(s):

Tomasz Pawlak ◽

Markéta L. Munzarová ◽

Leszek Pazderski ◽

Radek Marek

Keyword(s):

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Relativistic Dft ◽

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