V. A. Babkin

Quantum-chemical calculation of reactive fuels as H-acids

Abstract The theoretical evaluation of acid strength reactive fuels, through quantum-chemical calculation by the method CNDO/2 of the charges on hydrogen atoms, which correlate with the universal index of acidity is presented. Correlations defining relationship of some parameters of combustion with the accounting parameters of acidic strength of the fuels are established to oxygen.

Effect of Electronic Charge on Oxygen Atom of Oxygen-Containing Oxidizers on Characteristics of Reactive Rocket Fuels

Abstract The calculations of typical oxygen-containing oxidizers of rocket fuels OF2, O2, ClO3F, H2O2, N2O 4, HNO3, were carried out by quantum chemical semi-empirical MNDO method in Dewar and Teel parameterization with minimization of total energy of molecular system by Davidon-Fletcher-Powell method. The optimized electronic and geometric structure of these oxidizers was obtained. We established correlative dependencies between some parameters of the following reactive fuels (H2, N2H4, N2 H2(cH3)2 ∼CH2∼, Al H3, B5H9, Be H2): and minimum electronic charge on oxygen atom qomin of oxygencontaining oxidizers. The latter being calculated by the MNDO method.

Interrelationship of the acid and catalytic properties of complexes of aluminum chloride with proton donors

Conclusions1.According to the data of quantum chemical calculations, complexes of HCl with RnAl· Cl3−n possess high acid strength, which depends little on the ligand surroundings of aluminum. The experimental behavior of the complexes as catalysts of cationic processes agrees with the calculated data.2.For complexes of weak proton donors H2O and ROH with RnAlCl3−n, calculation predicts a low acid strength, depending on the nature of the Lewis acid. The acid-catalytic properties of the complexes and the selectivity of the action are associated with the cooperative interaction with the substrate, an important role in which is played by the counterion of the complex.

Quantum-chemical calculation of active centers in aquo complexes of aluminum chlorides

Since the hydrolysis of R AICI by water in the presence of electron-donor compounds n 3-n is accompanied by the evolution of HC! (an acid that is stronger than water), we cannot deny the cocatalytic effect of HCI, which may be manifested through the formation of ternary complexes (see direction B in the reaction scheme). In this case, different versions of the AC structures are possible, differing, for example, in the nature of the aluminum component.