Competing C and N as Reactive Centers for Microsolvated Ambident Nucleophiles CN(HO): A Theoretical Study of E2/S2 Reactions with CHCHX (X = Cl, Br, I).

As an ambident nucleophile, CN has both C and N atoms that can act as the reactive center to facilitate substitution reactions. We investigate in detail the potential energy profiles of CN(HO) with CHCHX (X = Cl, Br, I) to explore the influence of solvent molecules on competition between the different nucleophilic atoms C and N involving the S2 and E2 pathways. The energy barrier sequence for the transition states follows C@inv-S2 < N@inv-S2 < C@anti-E2 < N@anti-E2.

Gas-Solid Flow Characteristics of Airflow and Dust Particles in Blasting Excavation of Underground Metal Mine Tunnels.

Effective dust removal has long been a challenge in the blasting mining of underground metal mine tunnels, and uncontrolled dust diffusion seriously endangers workers' respiratory systems and the underground space safety environment. However, the vast majority of existing numerical studies on dust diffusion are focused on coal mine fully mechanized mining, which is different from metal mine blasting excavation in terms of stope structure and dust properties. Furthermore, the mechanism by which the forced and exhaust ventilation modes affect the diffusion characteristics of inhalable particles is unclear.

Mechanistic Insights into the Proton Transfer and Substitution Dynamics of N-Atom Center Reactions: A Study of CHO with NHCl.

Bimolecular substitution reactions involving N as the central atom have continuously improved our understanding of substitution dynamics. This work used chemical dynamics simulations to investigate the dynamics of NHCl with N as the central atom and the multiatomic nucleophile CHO and compared these results with the F + NHCl reaction. The most noteworthy difference is in the competition between proton transfer (PT) and the S2 pathways.

Competition between Elimination and Substitution for Ambident Nucleophiles CN and Iodoethane Reactions in Gaseous and Aqueous Medium.

Nucleophilic substitution (S2) and elimination (E2) reactions between ambident nucleophiles have long been considered as typical reactions in organic chemistry, and exploring the competition between the two reactions is of great importance in chemical synthesis. As a nucleophile, CN can use its C and N atoms as the reactive centers to undergo E2 and S2 reactions, but related research is currently limited. This study uses the CCSD(T)/pp/t//MP2/ECP/d electronic structure method to perform detailed investigations on the potential energy profiles for S2 and E2 reactions between CN and CHCHI in gaseous and aqueous media.

Dynamics of nucleophilic substitution on ambident nucleophiles CN and iodomethane: insights into the competition mechanism with neutral isomeric products.

Bimolecular nucleophilic substitution (S2) plays a vital role in organic synthesis. Compared with nucleophiles with one reactive center, ambident nucleophiles can form isomer products. Determining the isomer branching ratios through experiments is difficult, and research on related dynamics characteristics is limited.