"Marriage" of Inorganic to Organic Chemistry as Motivation for a Theoretical Study of Chloroform Hydrolysis Mechanisms.

ABSTRACT: Incorporation of chlorides in coordination complexes, prepared by reactions in CHCl₃, stimulated MP2 and DFT studies of its complete hydrolysis mechanisms. In excellent agreement with previous experimental results, the most important mechanism for CHCl₃ basic hydrolysis at room temperature is the radical one producing :CCl₂. The latter inserts into the H-O bond of H₂O yielding dichloromethanol (1). The hydrolysis mechanism of α-H-lacking PhCCl₃ to the corresponding dichloro(phenyl)methanol (3) was also studied. 1 decomposes by H₂O to formyl chloride (2) and HCl. 2, following a variety of pathways, leads to known CHCl₃ hydrolysis products, such as CO (4) and formic acid (

SUBMITTER: Stamou C 

PROVIDER: S-EPMC11459432 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature