Chemical structure and kinetic properties of hydroaromatic compounds

Abstract

The precise co-ordinates of alicyclic compounds have been determined by means of the force field method. Using the co-ordinates thus obtained, the binding energy of the compounds and their radicals were calculated from approximate theory by the INDO method and were correlated to the ease of their dehydrogenation. The order of ease of dehydrogenation is decalin < tetralin < 1,2-dihydronaphthalene < 1,4-dihydronaphthalene. The variation of hydrogen evolution with temperature for the compounds above described was measured by using g.l.c. and the results were analysed kinetically. The rate at decomposition of these compounds showed a similar trend to that of thermochemical binding energy.