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.Category: pyridine-derivatives The following contents are mentioned in the article:
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. This study involved multiple reactions and reactants, such as 4-Chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine (cas: 1423027-73-9Category: pyridine-derivatives).
4-Chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine (cas: 1423027-73-9) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Category: pyridine-derivatives