Abstract
Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds
Highlights
T. et al Nuclear magnetic resonance is an essential spectroscopy method in organic chemistry with applications ranging from structure elucidation of complex natural products to routine characterizations in the organic synthesis lab
The dataset comprises of 23 aromatic compounds containing 1−4 nitrogen atoms in the same molecule, and amounting to a total of 40 individual chemical shifts distributed over ca. 265 (-222 to 42) ppm recorded in 3 of the most common solvents in use in NMR spectroscopy
Out of a handful methods investigated using gauge-independent atomic orbital approach (GIAO) and the solvation model based on density (SMD),[19] best results were de Oliveira, M
Summary
Nuclear magnetic resonance is an essential spectroscopy method in organic chemistry with applications ranging from structure elucidation of complex natural products to routine characterizations in the organic synthesis lab. Quantum chemistry calculations of NMR spectral parameters such as chemical shifts or coupling constants have been widely used as an ancillary tool to correlate experimental data to the correct structure or deriving additional information e.g. conformation, which is not readily available otherwise.[1−3]. A number of chemical elements have been subjected to NMR computational studies in direct applications or method development.[4−9] In both cases, density functional theory (DFT) has been the method of choice for its cost-benefit compromise producing convincing results to molecules of interest in organic chemistry. Assessing the performance of density functionals available including newly developed represents a continuous effort towards increasingly accurate results
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
