Semenov, Valentin A. published the artcileCalculation of 15N NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels, Application In Synthesis of 930-36-9, the publication is Journal of Physical Chemistry A (2019), 123(39), 8417-8426, database is CAplus and MEDLINE.
Computations of 15N NMR chem. shifts in 93 diverse nitrogen-containing compounds representing almost all known classes are performed at the d. functional theory (DFT), second-order Moller-Plesset perturbation theory (MP2), and coupled cluster singles and doubles (CCSD) levels using the composite method approximation (CMA) in comparison with exptl. results. It is shown that the CMA-DFT and CMA-CCSD methods provided the best performance characterized by a normalized mean absolute error of 1.1-1.3% as compared to 2.3% for the CMA-MP2 results. Taking into account solvent effects within the conductor-like polarizable continuum model decreased the normalized mean absolute error by 0.4% for the CMA-DFT and by 0.2% for the CMA-CCSD calculations
Journal of Physical Chemistry A published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C10H9IO4, Application In Synthesis of 930-36-9.
Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics