![]() ![]() A guide to small-molecule structure assignment through computation of (H-1 and C-13) NMR chemical shifts. Comparison of DFT-based procedures for computing proton-proton coupling constants in organic molecules. Quantum-chemical simulation of 1H NMR spectra. Advanced Chemistry Development, Toronto, Ontario, Candada. CambridgeSoft Corp, Cambridge, MA, USA 02140-9802. Resurrecting and processing NMR spectra on-line. Ab initio calculations of NMR chemical shifts. Facilitating quality control for spectra assignments of small organic molecules:nmrshiftdb2-a free in-house NMR database with integrated LIMS for academic service laboratories. Examples of utility in nmr studies and identification of some structural features responsible for deviations from additivity. ![]() Estimation of chemical shifts of olefinic protons using additive increments.3. MATTER U E, PASCUAL C, PRETSCH E, et al. Estimation of chemical-shifts of aromatic protons using additive increments. Modelling 1H NMR spectra of organic compounds:theory, applications and NMR prediction software. ![]()
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