Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands was written by Guo, Jing-Yao;Minko, Yury;Santiago, Celine B.;Sigman, Matthew S.. And the article was included in ACS Catalysis in 2017.Application In Synthesis of (S)-4-(tert-Butyl)-2-(4-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole This article mentions the following:
The applicability of computational descriptors extracted from metal pyridine-oxazoline complexes to relate both site and enantioselectivity to structural diversity was investigated. A group of computationally derived features (e.g., metal NBO charges, steric descriptors, torsion angles) were acquired for a library of pyridine-oxazoline ligands. Correlation studies were employed to examine steric/electronic features described by each descriptor, followed by application of the said descriptors in modeling the results of two reaction types, the site-selective redox-relay Heck reaction and the enantioselective Carroll rearrangement, affording simple, well-validated models. Through exptl. validation and extrapolation, parameters derived from ground state metal complexes were found to be advantageous over those from the free ligand. In the experiment, the researchers used many compounds, for example, (S)-4-(tert-Butyl)-2-(4-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole (cas: 1257527-14-2Application In Synthesis of (S)-4-(tert-Butyl)-2-(4-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole).
(S)-4-(tert-Butyl)-2-(4-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole (cas: 1257527-14-2) belongs to pyridine derivatives. Pyridine has a conjugated system of six π electrons that are delocalized over the ring. The molecule is planar and, thus, follows the Hückel criteria for aromatic systems. Halopyridines are particularly attractive synthetic building blocks in a variety of cross-coupling methods, including the Suzuki-Miyaura cross-coupling reaction.Application In Synthesis of (S)-4-(tert-Butyl)-2-(4-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole