Covalendes of Cr in Cr(CO)6and(CO)4ICrCCH3

Abstract

Abstract: The electronic structures and bonding of Cr(CO)₆ and(CO)₄ ICrCCH₃ were studied with the methods of DV-X_a SCC and natural bond orbitals(NBOs),and then the covalencies of Cr in these two compounds were discussed on the basis of the new difinition of covalence proposed by one of the authors.The results show that there exists a Cr-C_carbyne triple bond in which σ bond is localized and two π bonds are partially delocalized to carbonyls;on the other hand,there is no back donation of charges from the central chromium atom to the carbyne carbon atom,so the carbyne carbon possesses lower electronic density than carbonyl carbon and methyl carbon in the same molecule,which is consistent with ¹³CNMR spectrum. The covalencies of Cr in both ompounds are 12.

Key words: Covalence, Natural bond orbitals(NBOs), Chromium, Carbonyl complex, Carbyne

TrendMD:

YI Xiang-Hui, LI Le-Min, XU Guang-Xian . Covalendes of Cr in Cr(CO)₆and(CO)₄ICrCCH₃[J]. Chem. J. Chinese Universities, 1995, 16(3): 329.

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Covalendes of Cr in Cr(CO)₆and(CO)₄ICrCCH₃

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