NOE-derived solution structures of a benzylborato-azasilazirconacyclobutane complex, {(Me3Si)2N}Zr(CH2SiMe2NSiMe3){η6-PhCH2B(C6F5)3}

被引:20
作者
Wright, JM
Landis, CR
Ros, MAMP
Horton, AD
机构
[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
[2] Shell Int Chem BV, Amsterdam CTANL 3, NL-1030 BN Amsterdam, Netherlands
关键词
D O I
10.1021/om980571o
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The benzylborato-azasilazirconacyclobutane complex 1 was formed by ligand cyclometalation upon reaction of {(Me3Si)(2)N}(2)Zr(CH2Ph)(2) with B(C6F5)(3). Quantitative analysis of the H-1 NOESY time course of 1 using the conformer population analysis method demonstrates that the dominant conformers in solution are rapidly exchanging benzyl berate rotamers, closely bound to the asymmetric zirconium. The ring rotates such that the benzylic methylene eclipses the metallocyclobutylmethylene in the majority of the population and the free amide nitrogen in the minority of the population. A molecular dynamics approach was required to solve this solution structure because a mixture of static conformations does not satisfactorily explain the observed spectra.
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页码:5031 / 5040
页数:10
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