Regioselectivity of reactions of vinyl- and isopropenylcyclopentadienide anions with electrophilic agents. Synthesis and crystal structures of complexes [C5H4C(Me)=CH2]ZrCl3 · 2THF and [C5Me4CH=CH2]ZrCl3 · 2THF |
| |
| Authors: | D. P. Krut&#x ko, M. V. Borzov, O. V. Dolomanov, A. V. Churakov D. A. Lemenovskii |
| |
| Affiliation: | (1) Department of Chemistry, M. V. Lomonosov Moscow State University, 1 Leninskie Gory, 119992 Moscow, Russian Federation;(2) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991 Moscow, Russian Federation |
| |
| Abstract: | Regioselectivity of the reactions of lithium vinyl- and isopropenylcyclopentadienides C5H4C(R)=CH2-Li+(R = H, Me) and lithium tetramethylvinylcyclopentadienide C5Me4CH=CH2-Li+ with various electrophilic agents (Me3SiCl, Me3SnCl, Et2PCl, 2-chloro-1, 3-dioxaphospholane, and MeI) was studied. Two new monocyclopentadienyl zirconium complexes, [C5H4C(Me) = CH2]ZrCl3 · 2THF and [C5Me4CH=CH2]ZrCl3 · 2THF, were synthesized. Their crystal structures were established by X-ray diffraction. The results of quantum chemical calculations for the C5H4C(R) = CH2- (R = H, Me) and C5Me4CH=CH2- anions by the DFT method (RMPW1PW91) with the 6-311+G(d, p) split valence basis set are in good agreement with experimental data on the regioselectivity of their reactions with electrophilic agents.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 390–399, February, 2005. |
| |
| Keywords: | vinylcyclopentadienide anion isopropenylcyclopentadienide anion electrophilic agents regioselectivity zirconium X-ray diffraction analysis NMR spectroscopy quantum chemical calculations |
| 本文献已被 SpringerLink 等数据库收录！ |
|
