Analysis of effect of specific C-H ...X interaction on the direct13C-1H spin-spin coupling constants based onab initio quantum-chemical calculations

1996 ◽  
Vol 45 (6) ◽  
pp. 1292-1295 ◽  
Author(s):  
A. V. Afonin ◽  
C. Vizioli ◽  
M. de Azua Ruiz ◽  
R. H. Contreras
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants

1990 ◽  
Vol 210 ◽  
pp. 175-186 ◽  
Author(s):  
R.H. Contreras ◽  
C.G. Giribet ◽  
M.C.Ruiz De Azúa ◽  
C.N. Cavasotto ◽  
G.A. Aucar ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Quantum Chemical ◽  
Lone Pair ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Quantum Chemical Analysis ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

2008 ◽  
Vol 53 (4) ◽  
pp. 249-268 ◽  
Author(s):  
Trygve Helgaker ◽  
Michał Jaszuński ◽  
Magdalena Pecul
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Calculation ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Study of stereochemical dependences of the direct13C−1H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method

1997 ◽  
Vol 46 (2) ◽  
pp. 251-253 ◽  
Author(s):  
A. V. Afonin ◽  
N. M. Peruchena ◽  
L. Sosa ◽  
R. H. Contreras
Keyword(s):  
Quantum Chemical ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Reconnaissance of diverse structural and electronic environments in germanium halides by solid-state 73Ge NMR and quantum chemical calculations

2011 ◽  
Vol 89 (9) ◽  
pp. 1118-1129 ◽  
Author(s):  
Brandon J. Greer ◽  
Vladimir K. Michaelis ◽  
Victor V. Terskikh ◽  
Scott Kroeker
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Electronic Environments ◽  
Isotropic Chemical Shifts ◽  
Spin Spin Coupling

Solid-state 73Ge nuclear magnetic resonance (NMR) is an attractive technique for the characterization of solid germanium-containing materials, but experiments can be exceedingly difficult in practice due to the unfavourable NMR properties of the 73Ge nucleus. Presented herein is a series of solid-state 73Ge NMR experiments on germanium halides (GeX4 and GeX2, where X = I, Br, and Cl) conducted at moderate (9.4 and 11.7 T) and ultrahigh (21.1 T) magnetic fields, intended to characterize the 73Ge NMR response in highly symmetric and asymmetric coordination environments. Quadrupole coupling constants range from 0.16 to 35 MHz. Isotropic chemical shifts for the GeX4 series trend with halide electronegativity, as found for the analogous silicon and tin halides. The indirect spin-spin coupling constant 1J(73Ge, 127I) is estimated from 73Ge MAS NMR to be 35 ± 10 Hz in GeI2, with the reduced coupling constant agreeing with those of other group 14 halides. Quantum chemical calculations using GIPAW DFT are in reasonable accord with experimental quadrupole couplings, but fail for chemical shielding. A preliminary NMR crystallographic study of GeI2 and GeCl2 incorporating 127I and 35Cl NMR spectra has led to plausible conclusions reflecting the structural homology of these compounds, although definitive characterization remains elusive.

Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants:  An Experimental and Quantum Chemical Investigation

2002 ◽  
Vol 106 (39) ◽  
pp. 10242-10250 ◽  
Author(s):  
Vladimír Sychrovský ◽  
Jaroslav Vacek ◽  
Pavel Hobza ◽  
Lukáš Žídek ◽  
Vladimír Sklenář ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Coupling Constants ◽  
Chemical Investigation ◽  
Spin Coupling ◽  
Dna Hairpin ◽  
Quantum Chemical Investigation ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
Sign in / Sign up

Export Citation Format

Share Document