Towards the versatile DFT and MP2 computational schemes for31P NMR chemical shifts taking into account relativistic corrections

2014 ◽  
Vol 52 (11) ◽  
pp. 699-710 ◽  
Author(s):  
Sergey V. Fedorov ◽  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Computational Schemes ◽  
Relativistic Corrections

New relativistic computational schemes for 13C NMR chemical shifts

2016 ◽  
Vol 52 (8) ◽  
pp. 1203-1204 ◽  
Author(s):  
D. O. Samultsev ◽  
Yu. Yu. Rusakov ◽  
L. B. Krivdin
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Computational Schemes ◽  
13C Nmr Chemical Shifts

MP2 calculation of77Se NMR chemical shifts taking into account relativistic corrections

2015 ◽  
Vol 53 (7) ◽  
pp. 485-492 ◽  
Author(s):  
Yury Yu. Rusakov ◽  
Irina L. Rusakova ◽  
Leonid B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Relativistic Corrections

DFT computational schemes for 15 N NMR chemical shifts of the condensed nitrogen-containing heterocycles

2019 ◽  
Vol 57 (7) ◽  
pp. 346-358 ◽  
Author(s):  
Valentin A. Semenov ◽  
Dmitry O. Samultsev ◽  
Leonid B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Computational Schemes

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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