摘要
本文用从头计算方法讨论第二过渡金属M_2(O_2CR)_4L_2体系的电子结构(采用有效核芯势价基),计算结果表明:金属原子M—M间除了定域的σ、π键以外,还有一个离域的大π键,大π键由金属与配体四羧基组成。这种电子结构较好地解释了多年来波谱实验提出的疑问。
Calculation by tha ab initio effective core potentials method on the M_2(O_2CR)_4L_2 species (M=Mo, Tc, Ru, Rh)was performed and the electronic structure of these molecules was discussed. The results indicated that there are not only localized σ, π bond, but also delocalized bonds between metals in these molecules. The delocalized bond is composed of two metal atoms and four carboxyls of ligand. Based on this electronic structure, it is possible to explain better the various questions arisen from elictronic speotra, vibrational speotra and photoelectron spectra.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1990年第8期742-747,共6页
Acta Chimica Sinica
基金
国家自然科学基金
