| Quasi－aromaticity in Cluster Chemistry Ⅱ． Localized Molecular Orbital Studies on 〔Co_6（CO）_（14）〕~（4－） and 〔Ni_2Co_4（CO）_（14）〕~（2－） Cluster Anions |
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| 引用本文： | Chen Zhi-Da, Liu Chun-Wan, Lu Jia-Xi(Fujian Institute of Research on the Structure of Matter,Chinese Academy ofSciences, State Key Laboratory of Structural Chemistry,Fuzhou,Fujian 350002,China). Quasi－aromaticity in Cluster Chemistry Ⅱ． Localized Molecular Orbital Studies on 〔Co_6（CO）_（14）〕~（4－） and 〔Ni_2Co_4（CO）_（14）〕~（2－） Cluster Anions[J]. 结构化学, 1994, 0(1) |
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| 作者姓名： | Chen Zhi-Da Liu Chun-Wan Lu Jia-Xi(Fujian Institute of Research on the Structure of Matter Chinese Academy ofSciences State Key Laboratory of Structural Chemistry Fuzhou Fujian 350002 China) |
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| 作者单位： | Fujian Institute of Research on the Structure of Matter，Chinese Academy ofSciences; State Key Laboratory of Structural Chemistry，Fuzhou，Fujian 350002，China |
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| 摘 要： | Ｑｕａｓｉ－ａｒｏｍａｔｉｃｉｔｙｉｎＣｌｕｓｔｅｒＣｈｅｍｉｓｔｒｙⅡ．ＬｏｃａｌｉｚｅｄＭｏｌｅｃｕｌａｒＯｒｂｉｔａｌＳｔｕｄｉｅｓｏｎ〔Ｃｏ_６（ＣＯ）_（１４）〕~（４－）ａｎｄ〔Ｎｉ_２Ｃｏ_４（ＣＯ）_（１４）〕~（２－）ＣｌｕｓｔｅｒＡｎｉ?..
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Quasi-aromaticity in Cluster Chemistry Ⅱ. Localized Molecular Orbital Studies on Co_6 (CO)_(14) ￣(4-) and Ni_2Co_4 (CO)_(14) ￣(2-) Cluster Anions |
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| Chen Zhi-Da, Liu Chun-Wan, Lu Jia-Xi. Quasi-aromaticity in Cluster Chemistry Ⅱ. Localized Molecular Orbital Studies on Co_6 (CO)_(14) ￣(4-) and Ni_2Co_4 (CO)_(14) ￣(2-) Cluster Anions[J]. Chinese Journal of Structural Chemistry, 1994, 0(1) |
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| Authors: | Chen Zhi-Da Liu Chun-Wan Lu Jia-Xi |
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| Abstract: | The energy-localized CNDO/2 molecular orbitals have been calculated for the cluster anions of [Co_6 (CO)_(14)]￣(4-) and [Ni_2Co_4 (CO)_(14)]￣(2-)in order to get a deeper insight into the nature of their skeletal bonding. The bonding characteristics of these hexanuclear carbonyl cobaltates are described from a localization bonding viewpoint. There are two typical M-CO bondings, one of which is formed by electron donation from the terminal and capping carbonyl ligands into the vacant hybrid orbitals on the metal atoms , leading to formation ofσ(C_t→Co) and σ(C_b→{Co_3})bonds. The other typical M-CO bonding is back donation of the lone d-electron pairs on the metal atoms into the carbonyl ligands, forming π(Co→C_t) bonds, σ(Co→{C_(b2)}) bonds and π(Co→{C_(b4)} ) bonds. It is found that there are no direct metalmetal bondings in the skeletons of these two cluster anions.The delocalization situation of the skeletal bonding electrons is briefly discussed. |
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| Keywords: | quasi-aromaticity localized molecular orbital. hexanuclear cluster compound |
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