Recommanded Product: 930-36-9On October 3, 2019 ,《Calculation of 15N NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels》 was published in Journal of Physical Chemistry A. The article was written by Semenov, Valentin A.; Samultsev, Dmitry O.; Krivdin, Leonid B.. The article contains the following contents:
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 The experimental part of the paper was very detailed, including the reaction process of 1-Methylpyrazole(cas: 930-36-9Recommanded Product: 930-36-9)
1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Recommanded Product: 930-36-9
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics