Marin-Luna, Marta; Claramunt, Rosa M.; Lopez, Concepcion; Perez-Torralba, Marta; Sanz, Dionisia; Reviriego, Felipe; Alkorta, Ibon; Elguero, Jose published the artcile< A GIPAW versus GIAO-ZORA-SO study of 13C and 15N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives>, HPLC of Formula: 13808-65-6, the main research area is bromo heterocycle CPMAS NMR chem shift shielding IR spectra; GIAO; GIPAW; HALA; Heterocyclic compounds; NMR crystallography; ZORA.
We reported herein the theor. characterization of 13C and 15N CPMAS NMR of known bromo-derivative crystals by using both the GIPAW and the combined GIAO-ZORA-SO approximation methods. Several statistical analyses were performed to compare both approaches, with non-relativistic GIPAW method being more useful to predict the 13C and 15N chem. shifts. The problem of applying GIPAW to crystal structures showing static or dynamic crystalline disorder of the special class resulting in half-protons will be discussed in detail.
Solid State Nuclear Magnetic Resonance published new progress about Azoles Role: PRP (Properties). 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, HPLC of Formula: 13808-65-6.
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics