scholarly journals Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations

2016 ◽  
Vol 138 (27) ◽  
pp. 8432-8445 ◽  
Author(s):  
Jan Novotný ◽  
Martin Sojka ◽  
Stanislav Komorovsky ◽  
Marek Nečas ◽  
Radek Marek
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Paramagnetic Nmr ◽  
Relativistic Dft

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

Relativistic DFT Calculations of Polyoxotungstate 183W NMR Spectra: Insight into their Solution Structure

ChemPhysChem ◽  
2003 ◽  
Vol 4 (5) ◽  
pp. 517-519 ◽  
Author(s):  
Alessandro Bagno ◽  
Marcella Bonchio ◽  
Andrea Sartorel ◽  
Gianfranco Scorrano
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Solution Structure ◽  
Relativistic Dft ◽  
Insight Into

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.

Multinuclear Paramagnetic NMR Spectra and Solid State X-ray Crystallographic Characterization of Manganese(III) Schiff-Base Complexes

1997 ◽  
Vol 36 (22) ◽  
pp. 4968-4982 ◽  
Author(s):  
Yangzhen Ciringh ◽  
Scott W. Gordon-Wylie ◽  
Richard E. Norman ◽  
George R. Clark ◽  
Susan T. Weintraub ◽  
...  
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Nmr Spectra ◽  
Schiff Base Complexes ◽  
Paramagnetic Nmr ◽  
X Ray

Predicting13C NMR Spectra by DFT Calculations

2003 ◽  
Vol 107 (46) ◽  
pp. 9964-9973 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

2008 ◽  
Vol 46 (6) ◽  
pp. 518-524 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Uridine Monophosphate

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.

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