Marin-Luna, Marta; Claramunt, Rosa M.; Nieto, Carla I.; Alkorta, Ibon; Elguero, Jose; Reviriego, Felipe published the artcile< Theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles>, Recommanded Product: 4-Bromo-3-phenyl-1H-pyrazole, the main research area is solid state NMR polymorphism crystal structure azoles benzazoles; GIPAW; NMR; azoles; benzazoles; polymorphism; solid state; tautomerism.
The NMR chem. shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15N and 13C nuclei have been studied. Statistical anal. of the computed 13C and 15N chem. shifts indicates that the GIPAW chem. shifts reproduce with a high degree of accuracy those exptl. reported. This methodol. can be used to identify other polymorphic crystal structures.
Magnetic Resonance in Chemistry published new progress about Bond angle, torsional. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Recommanded Product: 4-Bromo-3-phenyl-1H-pyrazole.
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics