Molecular and detonation properties of hexaamminecobalt(III) and aquapentaamminecobalt(III) perchlorates and nitrates

摘要

New calculated results were obtained for four simple amminecobalt(Ⅲ) complexes, which are the basic substances for developing more advanced tetrazolatoamminecobalt(lll) complexes. They are hexaamminecoball(Ⅲ) and aquapentaamminecobalt(lll) perchlorates and nitrates. Quantum chemistry methods implemented in the Gaussian 09 computer program were used first of all. The B3LYP hybrid functional was used and several basis sets, from 3-21G to 6-31 ++G(2d.2p), were tested in performed calculations. All possible molecular properties of considered substances were determined for gas phase molecules and ions. The main primary decomposition mechanisms were determined for them too. The enthalpies of for mation of the substances in the gas phase were calculated using the CBS-4M and big basis set DFT methods. The parameters of detonation waves and detonation products were determined using the EXPL05 thermochemical program.