碱金属卤化物的F心能带、晶格能、标准熵的拓扑研究

基于Kier的点价(δiv)及量子数(如ni)定义新的原子点价(δit), 并在邻接矩阵基础上建构连接性指数(mF)。用其中1F分别与20种碱金属卤化物的F心能带E(F)]、晶格能(U)、标准熵(Smθ)关联,它们的相关系数(R)依次为0.9922、0.9972、0.9918。符合Mihalic等人提出的建模要求(R>0.99)。结果表明,mF将在化合物的QSPR/QSAR研究中成为具有广泛、良好相关性的结构参数。

Topological Researches on the F Center Energy Bands,Lattice Energy and Standard Entropy of Alkaline Halides

A novel atomic point valence namedδit was defined according to the Kiersδiv and quantum numbers (such as ni, etc.), and a new connectivity index (mF) was constructed fromδit based on the adjacent matrix. The first order index 1F was used to quantitatively study the relationship between structures and properties of alkaline halides. The regression equations between 1F and F center energy band (E(F), eV), lattice energy (U, kJmol-1) and standard entropy (0mSJmol-1K-1) were obtained respectively as following: E(F) = 1.4950 + 3.4777 1F, R = 0.9921; U = 442.757 + 594.658 1F0.5, R = 0.9972; 0mS= 346.816 = 312.892 1F1/8 and R = 0.9918, which agree with the requirement of Mihalic抯 standard about constructing model (R > 0.99). The mF will be applied extensively for its good correlative ability in studying structural parameters in QSPR and QSAR of organic and inorganic compounds.