EFFECTS OF THE SUBSTITUENT GROUPS ON THE REACTION MECHANISM OF THE THERMAL DECOMPOSITION OF DIAZO ..

The breakdown reaction of a series of diazo aldehydes (CHO-CRN2) with the groups R=H, CH3, phenyl, i-C3H7, cyclo-C3H5, NH2, Cl, and OH was studied computationally. At the MP2/6-31G(d) level of theory, optimization and frequency calculations on anti and syn isomers were done. The reaction mechanism for each chemical was deduced from the probable interactions of the substituent groups with the intermediate and their impact on the reaction rate based on the findings. For almost all of the substituents employed, Wolff rearrangement was used in two phases, the first of which was the rate-determining step. The rate of decomposition of diazo aldehydes is improved by substituents with a charge giving capability, such as NH2 and OH. The natural bond orbital (NBO) study was used to analyse the bonding features of all the species involved in some of the studied processes.

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