scholarly journals Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances

2009 ◽  
Vol 131 (39) ◽  
pp. 13894-13895 ◽  
Author(s):  
Kai J. Kohlhoff ◽  
Paul Robustelli ◽  
Andrea Cavalli ◽  
Xavier Salvatella ◽  
Michele Vendruscolo
Keyword(s):  
Chemical Shifts ◽  
Protein Nmr ◽  
Interatomic Distances ◽  
Nmr Chemical Shifts

NMR spectra (29Si and 13C) of trimethylsilylated cyclic acyloins and ketones

1983 ◽  
Vol 48 (10) ◽  
pp. 2937-2943 ◽  
Author(s):  
Jan Schraml ◽  
Ján Šraga ◽  
Pavel Hrnčiar
Keyword(s):  
Double Bond ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Strong Dependence ◽  
Ring Size ◽  
Interatomic Distances ◽  
Electron Pairs ◽  
Nmr Chemical Shifts ◽  
Steric Crowding ◽  
Bond Plane

13C and 29Si NMR chemical shifts are reported for several 1-trimethylsiloxycycloalkenes and 1,2-bis(trimethylsiloxy)cycloalkenes, (CH3)3SiO)xCnH2n-2-x (x = 1,2), dissolved in hexadeuterioacetone. Several correlations of the chemical shifts with structural parameters (ring size, interatomic distances etc.) are noted and an attempt is made to explain the found strong dependence of the 29Si chemical shifts on the ring size. Steric crowding with the nearest CH2 group drives the trimethylsilyl group out of the double bond plane and thus causes steric inhibition of the resonance of unshered oxygen electron pairs with electrons of the double bond. Since the crowding becomes more accute with increasing ring size, the ring size is in this way projected into the chemical shifts of silicon and olefinic carbons. This mechanism provides a united interpretation of all observed 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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