Journal
ORGANOMETALLICS
Volume 22, Issue 24, Pages 4958-4965Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om034161y
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Density functional calculations were carried out on a series of metallacycles (1-6) to analyze the bonding and specifically to find the presence of any metal-pi interaction in them. While there is no interaction between the metal and the middle carbon atoms in metallacyclopentane (1) and metallacyclopentadiene (4), strong metal-pi interaction is found in the other metallacycles. The metallacyclopentene (2) and metallacyclopentyne (5) are found to be neutral bishomoaromatic, while the metallacyclopentatriene (6) is neutral in-plane aromatic. The calculated nucleus-independent chemical shift values and other bonding parameters support the strong cyclic delocalization of electrons in 2, 5, and 6. A comparison of the calculated hydrogenation energies of the parent hydrocarbons and the metallacycles indicates that the metal fragment nearly eliminates the strain energy.
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