A series of 23 bridgehead-substituted bicyclo[l.l.l]pentanes were synthesized and the 3J(Cl-H) coupling constants determined from their proton-coupled I3C NMR spectra. It was found that the values of the couplings are strongly dependent upon the type of substituent present, with powerful effects exe
A DFT/GIAO/NBO and experimental study of 13C SCSs in 1-X-bicyclo[1.1.1]pentanes
✍ Scribed by Ernest W. Della; Ian J. Lochert; Juan E. Peralta; Rubén H. Contreras
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 108 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0749-1581
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📜 SIMILAR VOLUMES
## Abstract In this work a rationalization of the very large substituent effects on ^3^J(C~1~,H~3~) couplings in 1‐X‐bicyclo[1.1.1]pentanes is presented. The Fermi contact contribution to such couplings was calculated in a series of 13 X‐derivatives within the DFT–B3LYP framework using the finite p
(13)C chemical shifts were measured for 18 1-X,3-CH(3)-bicyclo[1.1.1]pentanes and the corresponding (13)C substituent chemical shifts (SCSs) were compared with those measured previously for the corresponding 1-X-bicyclo[1.1.1]pentanes. DFT-B3LYP calculations of GIAO magnetic shielding constants and
## Abstract The main aim of this work is to compare the transmission mechanisms for the Fermi contact term of spin–spin couplings, SSCCs, in series 1‐X‐bicyclo[1.1.1]‐pentane, (1), and 1‐X‐3‐methylbicyclo[1.1.1]pentane, (2), and from that comparison to gain insight into some subtle aspects of the F
A series of 3-substituted(X)bicyclo [ 1.1.1 ] pent-1-yltrimethylstannanes (3) were synthesized and their 119Sn and 13C NMR spectra were recorded. The 119Sn substituent chemical shifts (SCS) and the one-bond carbon-tin coupling constants [ 1J(13C,119Sn) ] were analyzed in terms of possible substituen
## Abstract The ^1^H, ^13^C and ^15^N absolute shieldings of 13 amines were calculated at the GIAO/B3LYP/6–311++G\*\* level. For some compounds (ethylamine, piperidine and 1‐methylpiperidine) two conformations were calculated. The ^13^C and ^15^N data could be correctly correlated with experimental