摘要
在Randic分子价连接性拓扑指数的基础上,将Randic的δi修改为原子结构特征参数δi!@(δi!@=Z2i×(Xpi)0.5/ni其中Zi,Xpi,ni分别为原子i的氧化数,Pauling电负性和所处的周期数),构建了无机分子的连接性指数mG(mG=∑(δi!@×δj!@×δk!@×…)0.5),其具有优异的结构选择性,用其0,1阶指数0G、1G及(0G)2与碱金属卤化物的晶格能、过渡元素卤化物的标准生成焓相关联,拟合得到两个回归方程(U=403.86+899.5081G,ΔfH⊙m=33.571+139.644(0G)2-400.7351G),相关系数分别为0.9954、0.9680,预测取得了较好的结果。
Abstract: Based on the topological index of Randic molecular connection, δi was modified as the characteristic parameter of atomic structureδiˊ(δiˊ=Zi2×(Xpi)0.5/ni,,where Zi,Xpi and ni meant atom's oxidation number, pauling electronegative and period number respectively). Then the topological index (mG=∑(δiˊ×δjˊ×δkˊ×…)0.5) of inorganic molecule was constructed by using the characteristic parameter of atomic structure. The topological index's structure selectivity was fine. Utilizing the link between its 0G、1G、(0G)2 and lattice energy of alkali halogenides or standard enthalpy of formation of transitional element halides,the paper suggested two equations(U=403.86+899.5081G,ΔfHm⊙=33.571+139.644(0G)2-400.7351G). The related coefficient differences were 0.9954 and 0.9680. Hence the calculation gained better results.
出处
《兰州石化职业技术学院学报》
2004年第2期34-36,共3页
Journal of Lanzhou Petrochemical Polytechnic
关键词
拓扑指数
特征参
PAULING电负性
晶格能
标准生成焓
topological index
characteristic parameter
pauling electronegative
lattice energy
standard enthalpy of formation
