Li+ affinity of C2H3 and C2H5 radicals. Ab initio characterization of Li+-radical complexes

摘要: Abstract Ab initio molecular orbital calculations at the UHF-MP2/6-31G ∗∗ level of theory have been carried out on neutral C 2 H 3 and 5 radicals their Li + ion adducts, in order to determine binding energies (Li affinity) for Li C2H . Calculations include diffuse functions, corrections electron correlation zero-point vibrational (ZPEs). Our predictions are 21.4 17.8 kcal mol −1 respectively, which not very different from those between closed-shell homologous molecules. In case system, inclusion functions with 6-311G basis sets leads a decrease energy by 0.7 , while ZPE 6-31G also lead 0.8 The coulombic character ion, rather than favorable delocalization adduct products, is determining factor relative stabilities. overall results support interpretation our recent experimental measurements attachment hydrocarbon radicals.