An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

作者：Ndambuki Sylvester^*; Ziegler Tom

来源：International Journal of Quantum Chemistry, 2013, 113(6): 753-761.

DOI：10.1002/qua.24068

• density functional theory
• energy decomposition

We have applied a newly developed energy and density decomposition scheme to the study of unsupported multiple metalmetal bonds between two Group 6D transition elements. The new scheme combines the extended transition state (ETS) energy decomposition method (Ziegler and Rauk, Theor. Chim. Acta 1977, 46, 1) with the natural orbitals for chemical valence (NOCV) density decomposition theory (Michalak et al., J. Phys. Chem. A 2008, 112, 1933) within a single framework. The ETSNOCV scheme is here applied to the quadruply metalmetal bonded complexes L2L2MML2L2 (1 sigma 242) and L3MML3 with a metal triple bond(1 sigma 24).

• 出版日期2013-3-15