The investigation of reactionʹs ability of ferrocarbon crystal

In connection with the problem of radio waves absorption by the pyrolysis products of organic materials, ab initio calculations of complexes C4H8*NaH, C4H8*Na+ and C2E2*NaH have been carried out with geometry optimization at UHF/6-31G* level. The molecular geometry of C4H8 was fixed and extracted from the structure of ferrocarbon crystal. Correlation corrections for heats of formation Q of these complexes were included by the second-and fourth-order MollerPlesset perturbation theory (MP2 and MP4). The comparison of Q values for these Na-containing complexes with Q values for corresponding complexes C4H8*LiH, C4Hg8*Li+ and C2Bh*LiH, obtained earlier at the same level, reveals the tendency to decreasing of Q values at substitution of Li atom by Na. The absence of barriers for the addition reactions C4H8 + MH → C4H8*MH , (M=Li or Na) has been shown in result of calculations of the potential curves for the decomposition reactions C4H8*MH → C4H8 + MH at the UHF/6-31G* level.