Ab Initio EOM-CCSD Investigation of One-Bond C−C, N−C, and N−N Spin−Spin Coupling Constants in Fluoroazines

2010 ◽  
Vol 114 (15) ◽  
pp. 5205-5210 ◽  
Author(s):  
Janet E. Del Bene ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
C And N ◽  
Spin Spin Coupling

scholarly journals NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

2020 ◽  
Vol 22 (37) ◽  
pp. 21350-21359
Author(s):  
Michał Jaszuński ◽  
Stephan P. A. Sauer ◽  
Rasmus Faber ◽  
David J. D. Wilson
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Nmr Parameters ◽  
Coupled Cluster Methods ◽  
Quantitative Accuracy ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cluster Methods

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

The Molecular Structure of Allenes and Ketenes, XIII Correlations of Carbon-Proton Spin-Spin Coupling Constants in Allenes with ab initio STO-3G Overlap Populations

1979 ◽  
Vol 34 (1) ◽  
pp. 118-120 ◽  
Author(s):  
Wolfgang Runge
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Substituent Effects ◽  
Proton Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Proton Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cl Atoms

Abstract It is shown that substituent effects on one-bond and long-range carbon-proton coupling constants in monosubstituted allenes parallel quantitatively ab initio STO-3G carbon 2s-hydrogen 1 s overlap populations, irrespectively of whether the substituents are bonded to the allenic skeleton via first-row (C, O) or second-row (Si, S, Cl) atoms.

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