INDO and Localized Molecular Orbitals Study on the Structures of Cr2(O2CR)4L2 Complexes

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (4): 590.

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INDO and Localized Molecular Orbitals Study on the Structures of Cr₂(O₂CR)₄L₂ Complexes

LI Qian-Shu¹, HU Xu-Guang², QU Hong¹

1. School of Chemical Engineering and Materials Science, Beljing Institute of Technology, Beijing, 100081;
2. National Key Laboratory of Computations in Theoretical Chenlistry, Jilin University, Changchun, 130023

Received:1996-03-26 Online:1997-05-24 Published:1997-05-24

Abstract

Abstract: The structures of Cr₂(O₂CCH₃)₄ (gas state and solid state) and [Cr=(CO₃)₄·(H₂O)₂]^4-have been investigated by using INDOsemiexperiential method and the Edmiston-Ruedenberg localization method.The relationship between d four-fold bond and bond lengthhas been analyzed and it can be found that there exit four-fold bonds between the tlyo Cratoms in Cr₂ (O₂CCH₃)₄ (gas state ) and [Cr₂ (CO₃)₄ (H₂O)₂]^4-.The quantum chemical pic-tures of d four-fold bonds are given directly.The similarities and differences of the bondingproperties of these complexes are discussed and it can be explained that Cr₂ (O₂CCH₃)₄ (gasstate) interacts easily with ligands to form a new complex due to empty p orbitals exiting onthe along Cr-Cr bond axis.

Key words: INDO, Edmiston-Ruedenberg localization method, Cr₂(O₂CR)₄L₂ complexes

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LI Qian-Shu, HU Xu-Guang, QU Hong. INDO and Localized Molecular Orbitals Study on the Structures of Cr₂(O₂CR)₄L₂ Complexes[J]. Chem. J. Chinese Universities, 1997, 18(4): 590.

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INDO and Localized Molecular Orbitals Study on the Structures of Cr₂(O₂CR)₄L₂ Complexes

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