Dolores Santa María

TL;DR: In this paper, a total number of nineteen 2-arylbenzotriazoles related to the UV absorber Tinuvin P have been studied and some important features related to their behavior discussed on the basis of solution and solid-state NMR, as well as B3LYP/6-311++G(d,p) computational results.

TL;DR: Weak hydrogen bonds are increasingly hypothesised to play key roles in a wide range of chemistry from catalysis to gelation to polymer structure, and here, 15N/13C spin-echo magic-angle spinning (MAS) solid-state NMR experiments are applied to "view" intermolecular CH···N hydrogen bonding in two selectively labelled organic compounds.

TL;DR: A theoretical approach is reported to explain the affinity of indazoles for nitric oxide synthases using a simplified model of porphyrin, allowing to predict that 3,7-dinitro-1H-indazole should be a good NOS inhibitor.

TL;DR: In this paper, the structure in solution and in the solid state of (+)-biotin methyl ester is discussed based on NMR chemical shifts measured in CDCl 3 solutions and in solid state together with GIAO calculations at the B3LYP/6-311++G∗∗ theoretical level.

TL;DR: X-ray diffraction analysis of 1 and 5 allowed to establish the molecular conformation around the single bond connecting the two aromatic systems, in agreement with the conclusions drawn from the NMR study.