Heterolytic Activation of c-h bond in methane with (HN=CHCH=NH)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir): Comparative density functional study of Activation mechanisms
作者： Hanne Heiberg , Odd Gropen , Ole Swang
DOI: 10.1002/QUA.10525
关键词: Metal 、 Medicinal chemistry 、 Density functional theory 、 Cationic polymerization 、 Arenium ion 、 Chemistry 、 Oxidative addition 、 Heterolysis 、 Metathesis 、 Methane 、 Photochemistry
摘要: Activation of methane by oxidative addition and σ-bond metathesis has been investigated for (N-N)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir; N-N (HNCHCHNH) using different density functional approaches. The pathway is in general favored, the exceptions being Pd+ Rh+. Oxidative clearly more favorable third-row metal complexes than those second row. also tend to have a lower activation barrier In each case, preceded formation sigma complex. bonding energies these are significantly stronger cationic systems. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem,
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