Santa Fe College

Study of the Gas-Phase Pyrolysis of N-Aryl-3-Oxobutanamides and the 2-Aryl Hydrazone Derivatives: A Novel Computational Approach Including DFT with Multivariant Analysis

In this work, we carried out a computational study of the gas-phase thermal decomposition of N-aryl-3-oxobutanamides (β-ketoamides) and the 2-arylhydrazone derivatives. We performed calculations using density functional theory (DFT) at the B97D-GD3BJ/deft2tzvp level, with multiva...