A new target for synthesis of sandwiched beryllium, magnesium, and calcium dimers: C5H7-M-M-C5H7 and C4H4P-M-M-C4H4P |
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| Authors: | Jeng-Horng Sheu |
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| Institution: | Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan |
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| Abstract: | Group 2 bis-element sandwiches formed by homoleptic open sandwiches with formula C5H7-M-M-C5H7 and C4H4P-M-M-C4H4P (M = Be, Mg, and Ca) have been studied at the B3LYP/cc-PVDZ and BP86/6-311G(d,p) levels of theory. The predicted M-M bond distances are much shorter than in the equivalent isolated M-M dimer and indicate substantial Be-Be, Mg-Mg, and Ca-Ca bonding. An NBO analysis shows that each M-M unit contains a single covalent bond and that the unit is linked to the open pentadienyl and phospholyl ring via ionic bonds. We thus predict that these new compounds are viable synthetic targets. |
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| Keywords: | Open sandwich complexes Open pentadienyl ring Open phospholyl ring Density functional theory |
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