Quantum-chemical study of activation of yellow phosphorus by copper (II) chloride

• Main Authors: Akyl Tulegenov, Dina Akbayeva
• Format: Article
• Language: English
• Published: al-Farabi Kazakh National University 2016-12-01
• Series: Chemical Bulletin of Kazakh National University
• Subjects: yellow phosphorus; copper(ii) halides; activation; quantum and chemical calculations; complexes
• Online Access: https://bulletin.chemistry.kz/index.php/kaznu/article/view/791

Catalytic properties of Cu2+ ions in oxidation reactions of P4 were investigated in present work using quantum-chemical methods. The geometric structures of several transition metal complexes were determined. The oxidation of P4 molecules in reactions with alkane hydroxide compounds by means of interaction with Cu2+ ions is substantiated based on comparative analysis of energies. The mechanism of activation of P4 molecular cations is studied. The possibility of occurrence of the reaction is shown based on thermodynamic parameters.