Pyrazolon-ditiocarbonic acid and dibromoalcanes – cyclic keto-ditioacetals formation vs. open chain products: A theoretical study. (3rd May 2022)

• Record Type: Journal Article
• Authors: Zamora, P. P.; Maurelia, R.; Bieger, K.
• Is Part Of: Molecular physics. Volume 120:Number 9(2022)
• Publication Date: 2022-05-03
• Subjects: DFT -- Fukui-function -- IRC -- RDG -- sulphur-heterocycles; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2022.2052371
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Alkyl-bis(5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbodithioates) are interesting targets as they are useful complexing agents for transition metal ion extraction. Anyhow, the intents of their synthesis lead to heterocyclic products and not to the desired molecules. To gain insight into the reaction, we carried out a theoretical investigation on the reaction mechanism and the involved activation energies and the relative thermodynamic stabilities of the desired and obtained. GRAPHICAL ABSTRACT: UF0001