摘要
本文研究了桥联二茂铁衍生物(η-G_5H_4)_2FeTe_2S的动态一维核磁共振谱,得出了桥臂反转过程的速度常数k和能垒ΔG_(291k)~≠=56.3kJ/mol.同时用半经验分子轨道法(GNDO/2)的计算比较了两种可能过渡态的相对能垒,指出交错型过渡态比重合型过渡态较易实现。
Ferrocene derivative (η-C_5H_4)_2FeTe_2S has been studied by DNMR and the rate constants k and energy barrier ΔG~≠=56.3 kJ/mol of its bridged group inversion have been obtained. At the same time the results of two probable transition states calculated by semi-empirical MO method(CNDO/2) pointed out that the staggered form is preferable to the eclipsed form.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1992年第1期49-52,共4页
Acta Chimica Sinica
基金
国家自然科学基金
