Relativistic DFT Calculations of 1JWH and 1JWC Provide Detailed Structural Insight of Cyclopentadienyl Binding in Cp2WH2

2020 ◽  
Vol 124 (5) ◽  
pp. 966-975
Author(s):  
T. Andrew Mobley
Keyword(s):  
Dft Calculations ◽  
Relativistic Dft ◽  
Structural Insight

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.

Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au12Ptn(n = 0-4) superatomic clusters from relativistic DFT calculations

2018 ◽  
Vol 119 (6) ◽  
pp. e25827
Author(s):  
Franck Gam ◽  
Ramiro Arratia-Perez ◽  
Samia Kahlal ◽  
Jean-Yves Saillard ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electronic And Optical Properties ◽  
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.

1H–31P HETCOR NMR elucidates the nature of acid sites in zeolite HZSM-5 probed with trimethylphosphine oxide

2019 ◽  
Vol 55 (84) ◽  
pp. 12635-12638 ◽  
Author(s):  
Carlos Bornes ◽  
Mariana Sardo ◽  
Zhi Lin ◽  
Jeffrey Amelse ◽  
Auguste Fernandes ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Acid Sites ◽  
Transfer Mechanism ◽  
Structural Insight ◽  
Insight Into

2D 1H–31P NMR and DFT calculations extend the understanding of TMPO:Brønsted complexes formed at HZSM-5 zeolite surfaces, providing structural insight into the proton-transfer mechanism.

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.

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

2018 ◽  
Vol 37 (13) ◽  
pp. 2167-2176 ◽  
Author(s):  
Alexandre O. Ortolan ◽  
Ina Øestrøm ◽  
Giovanni F. Caramori ◽  
Renato L. T. Parreira ◽  
Alvaro Muñoz-Castro ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Anion Recognition ◽  
Relativistic Dft

Nature of cucurbituril–halogen encapsulation. Structural and interaction energy consideration in the X2@CB[n] (X = Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations

2018 ◽  
Vol 20 (46) ◽  
pp. 29325-29332 ◽  
Author(s):  
Carolina Olea Ulloa ◽  
Miguel Ponce-Vargas ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Dft Calculations ◽  
Interaction Energy ◽  
Relativistic Dft ◽  
Guest Species ◽  
Energy Consideration

The versatility in the formation of host–guest species between the cucurbituril host and the dihalogen guest is studied via DFT calculations.

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

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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