| 双核金属钌羰基-亚硝基配位化合物Ru2（NO）2（CO）n（n=8,7,6,5）的量子化学计算 |
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| 引用本文： | 尹姣,陈立旻,封学军.双核金属钌羰基-亚硝基配位化合物Ru2（NO）2（CO）n（n=8,7,6,5）的量子化学计算[J].江南大学学报(自然科学版),2012,11(1):118-126. |
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| 作者姓名： | 尹姣 陈立旻 封学军 |
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| 作者单位： | 江南大学化学与材料工程学院,江苏无锡,214122 |
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| 摘 要： | 采用BP86和MPW1PW91两种密度泛函理论方法对双核金属钌羰基-亚硝基配位化合物Ru2(NO)2(CO)n(n=8,7,6,5)进行了量子化学理论计算,优化后得到了19个单态和三态异构体,讨论了它们的结构和键的性质。得到的Ru2(NO)2(CO)8,Ru2(NO)2(CO)7,Ru2(NO)2(CO)6和Ru2(NO)2(CO)5的基态分别是C2v,C1,C2v和C1构型的单态。将Ru2(NO)2(CO)n(n=7,6,5)与同族铁的配合物Fe2(NO)2(CO)n(n=7,6,5)进行比较,发现二者的稳定构型特点不一致。
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| 关 键 词： | 密度泛函理论 钌 羰基-亚硝基配合物 赝势基组 |
DFT Studies on Binuclear Ruthenium Carbonyl Nitrosyls Ru2(NO)2( CO)n(n =8,7,6,5) |
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| YIN Jiao
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CHEN Li-min
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FENG Xue-jun.DFT Studies on Binuclear Ruthenium Carbonyl Nitrosyls Ru2(NO)2( CO)n(n =8,7,6,5)[J].Journal of Southern Yangtze University:Natural Science Edition,2012,11(1):118-126. |
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| Authors: | YIN Jiao CHEN Li-min FENG Xue-jun |
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| Institution: | (School of Chemical and Material Engineering,Jiangnan University,Wuxi 214122,China) |
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| Abstract: | Nineteen relatively stable structures of Ru2(NO)2(CO)n(n=8,7,6,5) were found by density functional theory(DFT) with the methods of BP86 and MPW1PW91.For the binuclear ruthenium carbonyl nitrosyls Ru2(NO)2(CO)8,Ru2(NO)2(CO)7,Ru2(NO)2(CO)6 and Ru2(NO)2(CO)5,the singlet structures with C2v,C1,C2v and C1 symmetries are the lowest-energy structures,respectively.It was found that the structural features of Ru2(NO)2(CO)n(n=5,6,7) were different from those features of the coordination compounds Fe2(NO)2(CO)n(n=5,6,7). |
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| Keywords: | density functional theory ruthenium carbonyl nitrosyls pseudopotential basis set |
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