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

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

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

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 ◽  
Wide Range ◽  
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.

scholarly journals 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

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 ◽  
Insight Into

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

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

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 ◽  
Square Planar

NMR Chemical Shifts of Metal Centres in Polyoxometalates: Relativistic DFT Predictions

2009 ◽  
Vol 2009 (34) ◽  
pp. 5102-5108 ◽  
Author(s):  
Nina Vankova ◽  
Thomas Heine ◽  
Ulrich Kortz
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft
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