Open AccessQuantum-chemical study of activation of yellow phosphorus by copper(II) chloride
Author(s) -
Akyl Tulegenov,
Di. Akbayeva
Publication year - 2016
Publication title -
habaršy - a̋l-farabi atyndag̣y k̦azak̦ memlekettik ụlttyk̦ universiteti. himiâ seriâsy/chemical bulletin of kazakh national university
Language(s) - English
Resource type - Journals
eISSN - 2312-7554
pISSN - 1563-0331
DOI - 10.15328/cb791
Subject(s) - chemistry , copper , copper chloride , hydroxide , alkane , quantum chemical , inorganic chemistry , chloride , catalysis , molecule , ion , transition metal , chemical reaction , reaction mechanism , metal , organic chemistry
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.