Gas‐phase pyrolysis mechanisms of 3‐anilino‐1‐propanol: Density functional theory study

Abstract

ABSTRACT:The gas-phase pyrolytic decomposition mechanisms of 3-anilino-1-propanol with the products of aniline, ethylene, and formaldehyde or N-methyl aniline and aldehyde were studied by density functional theory. The geometries of the reactant, transition states, and intermediates were optimized at the B3LYP/6-31G (d, p) level. Vibration analysis was carried out to confirm the transition state structures, and the intrinsic reaction coordinate method was performed to search the minimum energy path. Four possible reaction channels are shown, including two concerted reactions of direct pyrolytic decomposition and two indirect channels in which the reactant first becomes a ring-like intermediate, followed by concerted pyrogenation. One of the concerted reactions in the direct pyrolytic decomposition has the lowest activation barrier among all the four channels, and so, it occurs more often than others. The results appear to be consistent with the experimental outcomes.

A density functional theory study on diazotization and nitration of 3,5‐diamino‐1,2,4‐triazole

“…The geometries of the reactants, transition states, intermediates, and products in two reaction channels (shown in Scheme 1) were optimized using the Gaussian 98 [10] software package at the B3LYP/6-31G (d, p) level [11][12][13]. The structures and imaginary frequencies of transition states were confirmed by the vibration analysis and the intrinsic reaction coordinate (IRC) method at the same level.…”

A DFT study on the competing mechanisms of PPh3-catalyzed [3+3] and [3+2] annulations between 5-acetoxypenta-2,3-dienoate and 1C,3O-bisnucleophiles

“…The reaction mechanisms were studied using the density functional theory (DFT), which has been widely used in the study of the organic and enzymatic reaction mechanisms [63][64][65][66][67][68][69][70][71][72][73].…”

Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

“…In the present work, the compounds R1 (prop-2-en-1-amine), R2 (ethyl propiolate) and R3 (alloxan) were selected as the objects of investigation, and the reaction mechanisms for the title reaction in different pathways were studied using density functional theory, which has been widely used in the study of the mechanism [23][24][25][26][27][28][29][30][31][32][33].…”