NMR chemical shifts as probes for steric effects in mono- and disubstituted adamantanes

2002 ◽  
Vol 15 (12) ◽  
pp. 801-807 ◽  
Author(s):  
Peter Rudolf Seidl ◽  
Kátia Zaccur Leal ◽  
Julliane Diniz Yoneda
Keyword(s):  
Chemical Shifts ◽  
Steric Effects ◽  
Nmr Chemical Shifts

Analytically significant steric effects on 29Si NMR chemical shifts as observed in trimethylsilylated steroids

1988 ◽  
Vol 341 (1-3) ◽  
pp. C6-C8 ◽  
Author(s):  
Jan Schraml ◽  
Jan Čermák ◽  
Václav Chvalovský ◽  
Alexander Kasal ◽  
Claus Bliefert ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Steric Effects ◽  
29Si Nmr ◽  
Nmr Chemical Shifts

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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