Related Experiment Video
Updated: May 9, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Theoretical study on the water-assisted reaction of NCO with HCHO
1College of Chemistry and Chemical Engineering and Jiangsu Key Laboratory of Green Synthetic Chemistry for Functional Materials, Jiangsu Normal University, Xuzhou, Jiangsu 221116, People's Republic of China.
Abstract:
In this study, the reaction mechanism and kinetics of the hydrogen abstraction and addition reactions of NCO with HCHO in the absence and presence of water have been investigated theoretically for the first time. Our theoretical results indicate that direct hydrogen abstraction is favored in the formation of HNCO instead of HOCN and the addition pathways are negligible with and without water. The rate constants calculated at the CCSD(T)/aug-cc-pVTZ//BH&HLYP/6-311++G(3df,3pd) level with zero-point energy correction range from 1.60 × 10(-12) to 4.99 × 10(-12) cm(3) molecule(-1) s(-1) between 220 and 769 K without water and are in good agreement with the available experimental values. However, with the inclusion of water, the rate constants are slower by 2-8 orders of magnitude than those of the reaction without water. Accordingly, the effect of water on the reaction of NCO with HCHO is negligible in the atmosphere.
More Related Videos
Related Concept Videos
Nucleophilic Substitution Reactions
In 1896, the German chemist Paul Walden discovered that he could interconvert pure enantiomeric (+) and (-) malic acids through a series of reactions. This conversion suggested the involvement of optical inversion during the substitution reaction. Further, in 1930, Sir Christopher Ingold described for the first time two different forms of nucleophilic substitution reactions, which are known as SN1 (nucleophilic substitution unimolecular) and SN2 (nucleophilic substitution...
Aldehydes and Ketones with HCN: Cyanohydrin Formation Mechanism
Preparation of Carboxylic Acids: Hydrolysis of Nitriles
Phase I Reactions: Oxidation of Carbon-Heteroatom and Miscellaneous Systems
In carbon-nitrogen systems, aliphatic and aromatic amines can undergo oxidative reactions. Secondary and tertiary amines, like those found in tricyclic antidepressants, can undergo N-dealkylation, a process that involves the oxidation of the alkyl group. In addition, oxidative...
SN2 Reaction: Kinetics
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a reaction.
Aldehydes and Ketones with HCN: Cyanohydrin Formation Overview

