Structure and bonding in [M6X8] units of nonmetallic transition metal cluster compounds |
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| Affiliation: | 1. Guangdong Provincial Key Laboratory of Nutraceuticals and Functional Foods, College of Food Science, South China Agricultural University, Guangzhou 510642, China;2. Department of Food Science, Rutgers University, New Brunswick, NJ 08901, USA;3. Collaborative Innovation Center of Fragrance Flavour and Cosmetics, School of Perfume and Aroma Technology (Shanghai Research Institute of Fragrance & Flavour Industry), Shanghai Institute of Technology, Shanghai 201418, China |
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| Abstract: | A simple quantum mechanical method, based on the Wolfsberg-Helmholtz approximation, has been applied to some nonmetallic4d and5d transition metal cluster compounds containing M6X8 units. Our aim was to calculate bonding energies ofM6 clusters as a function of electronic configuration and symmetry. Energy sequences of clusters containing elements adjacent to each other in the periodic table are discussed, in particular, niobium and molybdenum as well as tungsten and rhenium. Compared with experimentally well-characterized compounds, the computional results show good qualitative agreement. So the occurrence ofM6 clusters withOh or lower symmetry can be explained by electronic effects. |
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