Effect of the unshared electron pair of the oxygen atom on the direct13C-13C spin-spin coupling constants in dibenzofuran

1986 ◽  
Vol 35 (10) ◽  
pp. 2190-2190
Author(s):  
L. B. Krivdin ◽  
S. V. Zinchenko ◽  
V. V. Shcherbakov ◽  
M. V. Sigalov
Keyword(s):  
Oxygen Atom ◽  
Electron Pair ◽  
Unshared Electron Pair ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

1,2-Dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes

2021 ◽  
Author(s):  
Ibon Alkorta ◽  
Jose Elguero ◽  
Janet E Del Bene
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Electron Pair ◽  
Binding Energies ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to investigate 1,2-dihydro-1,3,2-diazaborinine:HX complexes for HX = H+, HF, HCl, H2O, HCN, NH3, HCP, and HCCH. Most complexes are stabilized by linear, traditional hydrogen bonds except for those with H2O and NH3 which have bridging structures and nonlinear hydrogen bonds. H-atom transfer from N to B can occur in complexes with HF and HCl, with formation of a traditional F-H…N and a proton-shared Cl…H…N bond. The binding energies of the uncharged complexes range from 25 to 88 kJ.mol–1. Spin-spin coupling constants have been used to characterize these hydrogen-bonded complexes. Des calculs ab initio MP2/aug'-cc-pVTZ ont été effectués pour étudier les complexes 1,2-dihydro-1,3,2-diazaborinine:HX pour HX = H+, HF, HCl, H2O, HCN, NH3, HCP et HCCH. La plupart des complexes sont stabilisés par des liaisons hydrogène traditionnelles, linéaires, à l'exception de celles avec H2O et NH3 qui ont des structures pont et des liaisons hydrogène non linéaires. Le transfert de l'atome d'hydrogène de N à B peut se produire dans des complexes avec HF et HCl, avec formation d'une liaison F-H···N traditionnelle et d'une liaison Cl···H···N avec un proton comparti. Les énergies de liaison des complexes non chargés vont de 25 à 88 kJ·mol–1. Des constantes de couplage spin-spin ont été utilisées pour caractériser ces complexes à liaison l'hydrogène.

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
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...

Sign in / Sign up

Export Citation Format

Share Document