QUANTUM-CHEMICAL MODELLING OF THE QUANTITATIVE PARAMETERS THAT DETERMINE THE FIRE SAFETY OF THE ANILINE IN BOUND STATE WITH COPPER(II) CHLORIDE

Abstract

The crystals of the [Cu(С6Н5NH2)2Cl2] complex have been prepared by direct interaction of the aniline with copper(II) chloride and the flash point and ignition temperature was measured for them. Based on the data about crystal structure of this complex the quantum-chemical analysis of ability of the copper salts to decrease combustibility of the amines was carried out. The computes showed that chemical bonding of the nonflammable copper(ІІ) chloride with the combustible aniline (the Cu(II)–N bonding energy is 169 kJ/mol) leads almost to the double decrease of calorific capacity of the amine in bound state (the lower calorific capacity of [Cu(С6Н5NH2)2Cl2] is 18625.3 kJ/kg). All this is well coordinated with the obtained data about flash point and ignition temperature which were determined for aniline in a free and bound state.