Theoretical and Experimental Characterization of Cr−L Multiple Bonds (L = O, N, and C)
| Autor: | Ting-Hua Tang, Yu Wang, Chih-Chieh Wang |
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| Rok vydání: | 2000 |
| Předmět: | |
| Zdroj: | The Journal of Physical Chemistry A. 104:9566-9572 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp001130x |
| Popis: | A combined experimental and theoretical study on the bond characterization of Cr−L (L = O, N, C) multiple bonds is applied to a series of Cr-complexes: [(CO)4(Cl)Cr(I)(CPh)] 1; [Cr(V)(N)(bpb)] 2, and [Cr(V)(N-t-Bu)(bpb)(Cl)] 3, where [bpb2- = (1,2-bis(pyridine-2-carboxamido)benzene)]; and [(TPPOMe)Cr(IV)O] 4, where [TPPOMe = (5,10,15,20-p-methoxyphenyl)porphyrin)]. Compounds 1 and 2 were investigated by accurate single-crystal X-ray diffraction. Detailed descriptions of Cr−Ccarbyne, Cr−Nnitrido, Cr−Nimido, and Cr−Ooxo bonds will be given based on the natural bonding orbital (NBO) analyses and Fermi hole function. The bonding feature of all these multiple bonds is essentially a triple bond character consisting of one σ and two π bonds. The σ character of the Cr−L multiple bonds is a highly polarized one with the electron density strongly polarized toward L (O, N, C) ligands. The π character of the Cr−L multiple bonds depends on the nature of L ligand, i.e., with electron density polarized toward the Cr an... |
| Databáze: | OpenAIRE |
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