Huckel calculations bonding analysis

The NBO-analysis [23] has been performed with the programme code implemented in GAUSSIAN 03 (NBO version 3). The bond critical points [22] were analysed using the AIMPAC programs which can be obtained from the official Atoms in Molecules Download Site at http //www.chemistiy.mcmaster.ca/aimpac/. Extended Huckel calculations were performed with CACAO using the default atom parameters of the software package [30],... 

This and subsequent extended Huckel MO calculations on various early-late heterobimetallic complexes [15] offered a qualitative analysis of the principal bonding interactions between the early and late met2il centers. However, although providing some valuable insights into the nature of this class of compounds, they were unsuitable for addressing issues such as metal-metal bond polarity even... 

The early-late heterobimetallie eubane-type sulfido elusters, sueh as 113, were prepared from the reaction of heterobimetallic complex [RuTi(/x-SH)2GlCp2Gp ] 120 with triethylamine at —78°G. Gompound 113 was also prepared by reacting the [(GpTiS)2(/x-S)2] anion with Gp Ru(/X3-Gl) 4 directly/ X-ray analysis and extended Huckel molecular calculations have indicated that the compound 113 has four Ru— Ti dative bonds and a weak Ti-Ti interaction. The reaction of 113 with 3equiv. of [Gp2Fe][PF6] gave the dicationic cluster 114, which contains an additional Ru-Ru bond. However, the oxidation of 113 with an excess of HGl afforded the neutral dichloride cluster 115. Interconversion between 114 and 115 can be achieved with a chloride or hexafluorophosphate anion. 

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