New discoveries in chemical research and development in 2021, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C–H bond functionalisation has revolutionised modern synthetic chemistry. 114772-54-2, Name is 4′-(Bromomethyl)-[1,1′-biphenyl]-2-carbonitrile, SMILES is C1=CC=CC(=C1C2=CC=C(C=C2)CBr)C#N, in an article , author is Dolenc, Darko, once mentioned of 114772-54-2, Quality Control of 4′-(Bromomethyl)-[1,1′-biphenyl]-2-carbonitrile.
A series of EDA complexes of N-iodosaccharin (NISac) and N-bromosaccharin (NBSac) with nitrogen and oxygen electron-pair donors, NISac center dot H2O, NISac center dot THF, NISac center dot Py, NISac(2)center dot Pyz and NBSac(2)center dot Pyz, was prepared and examined by X-ray diffraction and NMR. The complexes are relatively stable, crystalline compounds with the ligand bound to the halogen atom in a nearly linear arrangement N-halogen-ligand. The halogen-ligand distances are inversely proportional to the donor ability of the ligand. The interactions between ligand and halogen are stronger for iodine than bromine. The X-ray structure analysis has shown that for some compounds the N-X bond in the halosaccharin moiety is not coplanar with the isothiazole ring, and the quantum-chemical calculations demonstrate a high flexibility of the corresponding angle. Complexes were modelled also by DFT calculations using B3LYP and MPW1K functionals. A better fit of the computed geometry was obtained by the geometry optimization in a polar solvent continuum than in vacuum.
Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. If you are hungry for even more, make sure to check my other article about 114772-54-2, Quality Control of 4′-(Bromomethyl)-[1,1′-biphenyl]-2-carbonitrile.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com