多重結合
Since the Re-Re fourfold bonding was discovered in 1964, metal complex having multiple bonds were investigated energetically. The Cr-Cr fivefold bonding was discovered in 2005, that has the highest multiple bonds among the metal complexes family found after more than 40 years ago of the Re-Re fourfold bonding. In recent years, it is reported that there is the possibility of the metal complex having the sixfold bonding (Angew. Chem. Int. Ed. 2007, and Nature 2007). In this work, we report on the transition-metal dimmers of chromium, molybdenum and tungsten, Cr2, Mo2, and W2, respectively. We calculated the electronic states of the interatomic bonding complex in order to clarify the mechanism by means of DV-Xα molecular orbital method. We performed Mulliken population analysis about the molecular structures, the electronic states and the coordination environments in order to investigate the mechanism of creation of the fivefold bonding of two metal atoms.
