摘要
用碳原子取代醇中的氧,构造出极性很小、结构和原化合物相似的分子。根据分子中碳原子i的核磁共振峰数,提出碳原子的特征值ti=1+∑hij,并在邻接矩阵的基础上,建立该化合物的连接性指数mT,mT=∑(t.it.jtk.…)0.5,其中0T=∑(ti)0.5。考虑到—OH对醇沸点的影响,对0T进行修正,提出改进的连接性指数T=0T+(δi-1)-0.5。T、距离参数L与119种脂肪族饱和一元醇的沸点具有良好的相关性,相关系数为0.995 2。该数学模型为预测脂肪族饱和一元醇的沸点提供了有效的方法。
Replacing the oxygen atom of alcohol with carbon atom,a kind of molecule with little polarity was formed,whose structure is the same as the original compound.According to the peak numbers of the nuclear magnetic resonance,A characteristic value(t_(i)) was defined as: t_(i) =1+ ∑h_(ij),in which h indicates the number of hydrogen atoms,and based on the adjacent matrix,the connection index ^(m)T was set up: ^(m)T =∑((t_(i)·t_(j)·t_(k)·…))^(0.5) with ^(0)T =∑(t_(i)) ^(0.5).Considering the influence of —OH to fatty alcohols boiling point,a novel connectivity index was built as T = ^(0)T +(δ-1)^(0.5).T and distance parameter L have good correlation with the boiling points of 119 fatty alcohols with R=(0.995 2).The model provides a effective method to forecast the boiling point of fatty alcohols.
出处
《南京工业大学学报（自然科学版）》
CAS
2006年第6期95-98,共4页
Journal of Nanjing Tech University(Natural Science Edition)
基金
徐州市科技情报研究计划项目(20058217)
2006徐州教育学院院长基金资助(2006HX03)
关键词
连接性指数
脂肪醇
沸点
QSPR
the connection index
fatty alcohol
the boiling point
QSPR
