【摘要】 利用INDO自治场半经验量子化学计算方法和Edmiston－Ruedenberg定域化方法，分别计算了不同Cr—Cr健长的气相、固相Cr2（O2CCH3）4分子和沿Cr－Cr方向有H2O配体的[Cr2（CO3）4（H2O）2](4-)离子的化学键性质，结果表明：Cr2（O2CCH3）4在气相中存在d四重键，而在固相中则不存在，揭示了四重键与键长之间的联系．直接给出Cr－Crd四重键的量子化学图象，并阐明气相分子结构中在Cr－Cr键轴方向上存在着空的产轨道，从而使之表现出易于与配体相作用形成复合物的性质．更多还原

【Abstract】 The structures of Cr2 (O2CCH3)4 (gas state and solid state) and [Cr=(CO3)4·(H,O)2]4- have been investigated by using INDO semiexperiential method and the Edmiston-Ruedenberg localization method. The relationship between d four-fold bond and bond lengthhas been analyzed and it can be found that there exit four-fold bonds between the tlyo Cratoms in Cr2 (O2CCH3)4 (gas state ) and [Cr2 (CO3)4 (H2O)2]4-.The quantum chemical pic-tures of d four-fold bonds are given directly. The similarities and differences of the bondingproperties of these complexes are discussed and it can be explained that Cr2 (O2CCH3)4 (gasstate) interacts easily with ligands to form a new complex due to empty p orbitals exiting onthe along Cr-Cr bond axis.更多还原