Carbon-13 Nuclear Magnetic Resonance Chemical Shift Calculation Protocol Applied to Rigid Triterpenes MoleculesScaling FactorGIAO-NMRPM7mPW1PW91/3-21GNuclear magnetic resonance spectroscopy is one of the most powerful experimental techniques for obtaining three-dimensional structures of complex molecules, ...
ChemInform Abstract: A CARBON‐13 NMR AND CNDO/2 CALCULATION STUDY OF THE TRANSANNULAR INTERACTION IN (2.2)METACYCLOPHANESstructure (organic substances)No abstract is available for this article.doi:10.1002/chin.198108074K. TOKITAS. KONDON. MORI...
Calculation of the 13C NMR chemical shift of PB on the basis of the y effect is thus of interest in determining whether this strategy is applicable to a system with a smaller chemical shift difference. The polymerization or copolymerization of !-butene is being planed in the People's ...
The successful synthesis of HCOOH was confirmed by NMR analysis, which manifests distinguishable chemical shifts in 1H-NMR and 13C-NMR spectra relative to HCOO− reference (Supplementary Figs. 15 and 42). Quantitative internal standard calculations suggested that a sustained electrolysis could yield...
For the studies of NMR parameters, ONIOM method was only used to calculate the isotropic chemical shifts of small molecules [16], [20], [21] and no calculation of the NMR parameters of amino acids using the ONIOM method has been reported. In this Letter, we calculated the 13C shielding ...
sp3carbons attached to sp2carbons exhibit only a small shift difference. There are also few good substituent parameters available for calculating the chemical shifts of alkene carbons bearing polar groups, unlike the calculation of1H NMR chemical shifts near polar groups. However, in systems where res...
The software FCAL (R.W. Glaser; FCAL 2.3.1) [25] was used for the integration of 13C-scalar fine structures of proteinogenic amino acid carbon signals in the 13C-HSQC NMR spectra and the calculation of relative abundances of intact carbon fragments originating from a single source molecule...
The reaction progress was monitored by 1H NMR. Upon complete conversion of the imine 1, the reaction mixture was concentrated in vacuum (+50 °C, 100 mbar). The resultant solid was washed with CH2Cl2 (4 × 8 mL) and separated by centrifugation (13,000 rpm, 11,000 × ...
Micromorphological and 13C NMR characterization of a humic, lignic and histic folisol from British Columbia. Canadian Journal of Soil Science 74, 1-15. [35] Francez, A.J., Vasander, H., 1995. Peat accumulation and peat decomposition after human disturbance in French and Finnish mires. ...
300 cm−1.13C solid-state NMR was therefore performed to show the presence of carbon (Fig. 2b). Interestingly, the resonance appears around 125 p.p.m., similar to that of reduced graphene oxide/graphite27, which corresponds tosp2carbons with an electron density very similar to graphite...