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Updated: Oct 25, 2025

Preparation of 6-aminocyclohepta-2,4-dien-1-one Derivatives via Tricarbonyltroponeiron
Published on: August 12, 2019
DFT and TDDFT Study of the Reaction Pathway for Double Intramolecular C-H Activation and Functionalization by Iron,
Domllermut C Alamo1, Thomas R Cundari1
1Department of Chemistry and Center of Advanced Scientific Computing and Modeling, University of North Texas, 115 Union Circle, #305070, Denton, Texas 76203-5017, United States.
Abstract:
Previous work was successful in synthesizing a nickel amine, [Cz(Pyr)(NH2-Pyr)], by double C-H activation and functionalization via irradiating a disphenoidal Ni(II) azido complex, [Cz(Pyr)2NiN3]. The present work seeks to expand upon the earlier research and to substitute the metal with iron or cobalt. Density functional theory (DFT)-B3LYP/6-31+G(d') and APFD/Def2TZVP-was used to simulate the generation of an intermediate with significant nitridyl radical character after the loss of N2 from the starting azido complex. DFT and time-dependent density functional theory (TDDFT) were also used to propose a detailed pathway comprised of intermediates of low, intermediate, or high spin multiplicity and photogenerated excited states for the reaction of the azido complex, [Cz(Pyr)2MN3], to form the amine complex [Cz(Pyr)M(NH2-Pyr)], M = Co, Ni, or Fe.
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