Towards the Accurate Calculation of183W NMR Chemical Shifts in Polyoxometalates: The Relevance of the Structure

2010 ◽  
Vol 5 (1) ◽  
pp. 97-104 ◽  
Author(s):  
Laia Vilà-Nadal ◽  
José Pedro Sarasa ◽  
Antonio Rodríguez-Fortea ◽  
Joan Igual ◽  
Leonid P. Kazansky ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Accurate Calculation ◽  
Nmr Chemical Shifts

Accurate calculation of31P NMR chemical shifts in polyoxometalates

2015 ◽  
Vol 17 (14) ◽  
pp. 8723-8731 ◽  
Author(s):  
Magda Pascual-Borràs ◽  
Xavier López ◽  
Josep M. Poblet
Keyword(s):  
Chemical Shifts ◽  
Basis Set ◽  
Accurate Calculation ◽  
Nmr Chemical Shifts

We search for an optimal DFT/basis set combination for computationally reproducing31P NMR chemical shifts in polyoxometalates.

Accurate Calculation, Prediction, and Assignment of3He NMR Chemical Shifts of Helium-3-Encapsulated Fullerenes and Fullerene Derivatives

2003 ◽  
Vol 68 (17) ◽  
pp. 6732-6738 ◽  
Author(s):  
Guan-Wu Wang ◽  
Xin-Hao Zhang ◽  
Huan Zhan ◽  
Qing-Xiang Guo ◽  
Yun-Dong Wu
Keyword(s):  
Chemical Shifts ◽  
Accurate Calculation ◽  
Fullerene Derivatives ◽  
Nmr Chemical Shifts ◽  
Helium 3

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts

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.

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