The Molecular and Electronic Structure of Cluster Compound [Cr2CoO(O2CCH3)6Py3] ·Py

Abstract

Abstract: The titled compound was prepared and its molecular structure was determined. Space group Cc, a=2. 1933(2) nm, 6=1. 2447(3) nm, c=1. 5912(5) nm, β=117. 02(2), K=3. 8679 nm³, Z=4, D_c=1. 46 g/cm³, and R=0. 036 for 2849 reflections with I>3σ(I). To study the bonding character of the skeleton its electronic structure was calculated by EHMO method. The results indicate that although there is not M-M bond, it is important for molecular stability to form four-centre d-pπ bond beween M and μ₃-O besides a bond.

Key words: Cluster, Molecular structure, Electronic structure

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Yu Xiu-fen, Jiang Ya-qi, Li Jun-qian. The Molecular and Electronic Structure of Cluster Compound [Cr₂CoO(O₂CCH₃)₆Py₃] ·Py[J]. Chem. J. Chinese Universities, 1991, 12(9): 1145.

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The Molecular and Electronic Structure of Cluster Compound [Cr₂CoO(O₂CCH₃)₆Py₃] ·Py

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