Theoretical investigation of Banert cascade reaction

Experimental and theoretical investigation of the reaction

The rate coefficient of the reaction NHsX 3S−d+Hs2Sd→ k1a NsSd+H2sX Sg d is determined in a quasistatic laser-flash photolysis, laser-induced fluorescence system at low pressures s2 mbarø p ø10 mbard. The NHsXd radicals are produced via the quenching of NHsaDd sobtained by photolyzing HN3d with Xe whereas the H atoms are generated in a H2/He microwave discharge. The NHsXd concentration profile ...

Mechanism of the deamination reaction of isoguanine: a theoretical investigation.

Mechanisms of the deamination reactions of isoguanine with H2O, OH(-), and OH(-)/H2O and of protonated isoguanine (isoGH(+)) with H2O have been investigated by theoretical calculations. Eight pathways, paths A-H, have been explored and the thermodynamic properties (ΔE, ΔH, and ΔG), activation energies, enthalpies, and Gibbs energies of activation were calculated for each reaction investigated. ...

Theoretical investigation of reaction mechanisms – from methodological development to applications

Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol

The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...

Mechanical gating of a mechanochemical reaction cascade

Covalent polymer mechanochemistry offers promising opportunities for the control and engineering of reactivity. To date, covalent mechanochemistry has largely been limited to individual reactions, but it also presents potential for intricate reaction systems and feedback loops. Here we report a molecular architecture, in which a cyclobutane mechanophore functions as a gate to regulate the activ...