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反夹心化合物[E-C{5-n}H{5-n}Nn-E]+和[E-C{5-n}H{5-n}Pn-E]+(n=1,2,3; E=Al,Ga,In,Tl)的理论研究
刘楠楠*,丁益宏*
作者单位E-mail
刘楠楠* 哈尔滨商业大学食品工程学院化学中心哈尔滨150076 liunann.yl@gmail.com 
丁益宏* 吉林大学理论化学研究所长春130021 yhdd@jlu.edu.cn 
摘要:
研究了含有低价族元素的反夹心化合物[E-C{5-n}H{5-n}Nn-E]+和[E-C{5-n}H{5-n}Pn-E]+(n=1,2,3; E=Al,Ga,In,Tl).(η5, η5) 配位的反夹心构型[E-C{5-n}H{5-n}Nn-E]+ 在能量上不稳定或不存在.而(η5,η5)配位的反夹心构型[E-C{5-n}H{5-n}Pn-E]+不但在能量上稳定, 在解离过程中也具有稳定性. 对于含有相同的E元素来说,[E-C{5-n}H{5-n}Pn-E]+的解离稳定性随着n的增加而降低;而对于确定的n来说, 含有不同E的化合物的解离能是类似的.其中[E-C4H4P-E]+的解离稳定性与已知的[E-C5H5-E]+非常相似.C{5-n}H{5-n}Pn与E之间的相互作用主要是离子性的. 由于在(η5,η5)配位的[E-C{5-n}H{5-n}Nn-E]+中,E和P原子上都具有孤对电子,因此该反夹心化合物可以作为多电子供体.
关键词:  低价,电子供体,有机金属,杂环
DOI:10.1063/1674-0068/28/cjcp1504061
分类号:
基金项目:
Theoretical Study on Inverse Sandwich Complexes [E-C{5-n}H{5-n}Nn-E]+ and [E-C{5-n}H{5-n}Pn-E]+ (n=1, 2, 3; E=Al, Ga, In, Tl)
Nan-nan Liu*,Yi-hong Ding*
Abstract:
The inverse sandwiches [E-C{5-n}H{5-n}Nn-E]+ and [E-C{5-n}H{5-n}Pn-E]+ (n=1, 2, 3; E=Al, Ga, In, Tl) with low-valent boron group elements are studied. The (η5,η5) coordinated inverse sandwich [E-C{5-n}H{5-n}Nn-E]+ is unstable in energy or nonexistent. However, the (η5,η5) coordinated [E-C{5-n}H{5-n}Pn-E]+ is not only stable in energy, but also stable against dissociation. The dissoction stability [E-C{5-n}H{5-n}Pn-E]+ with the same E element decreases as the number n increases, while for the certain n number, the dissociation energies with different E elements are close to each other. [E-C4H4P-E]+ has similar dissocition stability to the well-known [E-C5H5-E]+. The inteaction between C{5-n}H{5-n}Pn and lowvalent E element is mainly ionic. Since lone pairs of electrons locate on both E and P atoms, the (η5, η5) coordinated inverse sandwich [E-C{5-n}H{5-n}Pn-E]+ would act as multi electron-donors.
Key words:  Low-valent, Boron group elements, Electron-donor, Organometallic, Heterocyclic