Quantum-Chemical Study on the Elementary Reaction Acts on Modified Silica Surface
The intermediates of fire suppression substances, which could be used as alternatives for forbidden by the Montreal protocol halons, have been studied by Hartree-Fock method with use of 6-31 G* basis set. In order to increase fire extinguishing effect, the inhibitor molecules have been proposed to be immobilized on silica surface. It has been shown that destruction energy of grafted inhibiting molecules is less than that for the same free molecules.