Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects

2010 ◽  
Vol 12 (19) ◽  
pp. 5126 ◽  
Author(s):  
Stanislav Standara ◽  
Kateřina Maliňáková ◽  
Radek Marek ◽  
Jaromír Marek ◽  
Michal Hocek ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Relativistic Effects ◽  
Nmr Chemical Shifts

High-Frequency13C and29Si NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TlIand PbII: Decisive Role of Relativistic Effects

2016 ◽  
Vol 55 (4) ◽  
pp. 1770-1781 ◽  
Author(s):  
Jan Vícha ◽  
Radek Marek ◽  
Michal Straka
Keyword(s):  
Chemical Shifts ◽  
Relativistic Effects ◽  
Decisive Role ◽  
Nmr Chemical Shifts

On the long-range relativistic effects in the 15 N NMR chemical shifts of halogenated azines

2017 ◽  
Vol 55 (11) ◽  
pp. 990-995 ◽  
Author(s):  
Dmitry O. Samultsev ◽  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin
Keyword(s):  
Long Range ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Nmr Chemical Shifts

NMR Chemical Shifts. 1. The Role of Relative Atomic Orbital Phase in Determining the Sign of the Paramagnetic Terms:  ClF, CH3F, CH3NH3+, FNH3+, and HC⋮CF

1998 ◽  
Vol 102 (45) ◽  
pp. 8766-8773 ◽  
Author(s):  
Kenneth B. Wiberg ◽  
Jack D. Hammer ◽  
Kurt W. Zilm ◽  
James R. Cheeseman ◽  
Todd A. Keith
Keyword(s):  
Chemical Shifts ◽  
Atomic Orbital ◽  
Nmr Chemical Shifts ◽  
Orbital Phase

Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds

RSC Advances ◽  
2014 ◽  
Vol 4 (84) ◽  
pp. 44795-44810 ◽  
Author(s):  
Satoko Hayashi ◽  
Kohei Matsuiwa ◽  
Waro Nakanishi
Keyword(s):  
Chemical Shifts ◽  
Relativistic Effects ◽  
Spin Orbit ◽  
Zeroth Order ◽  
Sulfur Species ◽  
Nmr Chemical Shifts ◽  
Regular Approximation

The relativistic effects on σ(Te), σ(Se), and σ(S) were evaluated separately by scalar and spin–orbit terms for various species containing Te, Se, and S nuclei. The applicability of σt(Te)Rlt-so to analyze δ(Te)obsd and the trend in the nuclei are discussed.

Relativistic effects of chlorine in 15N NMR chemical shifts of chlorine-containing amines

2017 ◽  
Vol 53 (11) ◽  
pp. 1738-1739
Author(s):  
D. O. Samul’tsev ◽  
Yu. Yu. Rusakov ◽  
L. B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
Relativistic Effects ◽  
15N Nmr ◽  
Nmr Chemical Shifts

Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. [Erratum to document cited in CA122:254385]

1995 ◽  
Vol 117 (32) ◽  
pp. 8492-8492 ◽  
Author(s):  
Martin Kaupp ◽  
Vladimir G. Malkin ◽  
Olga L. Malkina ◽  
Dennis R. Salahub
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Dft Study ◽  
17O Nmr ◽  
Nmr Chemical Shifts ◽  
Oxo Complexes

scholarly journals The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

2018 ◽  
Vol 137 (7) ◽  
Author(s):  
María C. Caputo ◽  
Patricio F. Provasi ◽  
Stephan P. A. Sauer
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Explicit Solvent ◽  
Solvent Molecules

High-Frequency 1H NMR Chemical Shifts of SnII and PbII Hydrides Induced by Relativistic Effects: Quest for PbII Hydrides

2016 ◽  
Vol 55 (20) ◽  
pp. 10302-10309 ◽  
Author(s):  
Jan Vícha ◽  
Radek Marek ◽  
Michal Straka
Keyword(s):  
1H Nmr ◽  
High Frequency ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Nmr Chemical Shifts
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