Ab Initio Calculations of Spin−Spin Coupling Constants in Anhydrodeoxythymidines

2000 ◽  
Vol 104 (12) ◽  
pp. 2788-2792 ◽  
Author(s):  
Jiří Czernek ◽  
Jan Lang ◽  
Vladimír Sklenář
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Indirect spin–spin coupling constants in CH4, SiH4 and GeH4 – Gas-phase NMR experiment and ab initio calculations

2008 ◽  
Vol 352 (1-3) ◽  
pp. 320-326 ◽  
Author(s):  
Andrej Antušek ◽  
Dariusz Ke¸dziera ◽  
Karol Jackowski ◽  
Michał Jaszuński ◽  
Włodzimierz Makulski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Stereochemical Study of 2-Substituted N-Vinylpyrroles

2007 ◽  
Vol 60 (8) ◽  
pp. 583 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Yury Yu. Rusakov ◽  
Elena Yu. Schmidt ◽  
Al'bina I. Mikhaleva ◽  
Boris A. Trofimov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Experimental Measurements ◽  
Trans Conformation ◽  
Trans Conformer ◽  
Spin Coupling Constants ◽  
High Level ◽  
Spin Spin Coupling

Stereochemical study of five 2-substituted N-vinylpyrroles obtained via the Trofimov reaction was carried out based on the experimental measurements of their 13C–1H and 13C–13C spin–spin coupling constants substantiated by the high-level ab initio calculations of the parent 2-methyl-N-vinylpyrrole. The title compounds were shown to adopt a predominantly skewed s-trans conformer with a noticeable population (approximately 10%) of the higher-energy skewed s-cis conformation, however, with the exception of 2-tert-butyl-N-vinylpyrrole adopting almost entirely a skewed s-trans conformation.

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.

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