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The Connection Index of Average Energy Level for Valence Electron and Its Applications
Feng Changjun
Department of Chemistry,Xuzhou Education College,Xuzhou 221006
Abstract:
The average energy level(i)of valence electron is defined as i=(ni-1)(ni+ΣEij)0.5/(1+mi).The new connection index 0Qand 1Q which are set up by i are defined as 0Q=Σ(i)-0.5 and 1Q=Σ(ij)-0.5.The correlation coeficients of 0Q and ΔE,0Q2 and ΔE,1Q0.5 and U,pKa and 0Q,1Qare 0.9734,0.9769,0.9906,0.9945 respectively.Their correlativities are even more ideal than those of the literature methods.mQ is a new molecular topogical index which have good structurese lectivity and highly property corrlativity.
Key words:  Valence electron average energy level,Connection index(mQ)Halide,Hydride,Physico-chemical property,Correlativity
FundProject:
价电子平均能级连接性指数及其应用
冯长君
徐州教育学院化学系 徐州 221006
摘要:
定义价电子平均能级(i)为:i=(ni-1)(ni+ΣEij)0.5/(1+mi)。由δi建构分子连接性指数(mQ),其中,0Q=Σ(i)-0.5、1Q=Σ(ij)-0.5。0Q与无机物总键能ΔE、0Q2与过渡元素卤化物的ΔfHmθ、1Q0.5与碱金属卤化物晶格能U、0Q及1Q与无机氢化物pKa的相关系数分别为0.9734、0.9769、0.9906、0.9945,均优于文献方法。mQ是一种结构选择性、性质相关性俱佳的拓扑指数。
关键词:  价电子平均能级  连接性指数(mQ)  卤化物  氢化物  物理化学性质  相关性
DOI:10.1088/1674-0068/13/1/66-70
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