Based on the molecular valence connectivity index,atomic characteristic valve(valence delta) δ y i is defined as: δ y i=m i·Z i·(Z i-h i)·(8-N i) hi? 2ni ? [4·(L i+p i)·(n i-1)] .
在分子价连接性指数的基础上 ,定义了分子中原子的价点价δyi 这一特征值 ,δyi=mi·Zi·(Zi-hi)·(8-Ni) hi 2ni [4·(Li+pi)·(ni-1 ) ].
A new method for calculation valence delta ( δ * i ) of carbon atoms in molecules of unsaturated hydrocarbons is given in this paper. A novel molecular valence connectivity index mX * (m =0,1) based on the δ * i is proposed. Correlation between the boiling points and the index mX * for alkenes is studied.
提出了一个计算不饱和烃分子中碳原子价点价 δ*i 的新方法 ,以 δ*i 为核心建构了分子价连接性指数 m X* (m=0 ,1) ,并研究了单烯烃的沸点与 m X*的相关性。
A new method for calculating valence delta (δ *_i) of carbon atoms in molecules of unsaturated hydrocarbons is given in this paper. A novel molecular valence connectivity index mX *(m=0,1) based on the δ _i is proposed. For alkylbenzenes correlation between the standard formative enthalpies and topological index mX * was studied.
提出了一个计算不饱和烃分子中碳原子价点价δ i 的新方法 ,以δ i 为核心建构了分子价连接性指数 mX (m =0 ,1 ) ,并研究了烷基苯标准生成焓与 mX 指数的相关性。
Based on the molecular valence connectivity index,atomic characteristic valve(valence delta) δ y i is defined as: δ y i=m i·Z i·(Z i-h i)·(8-N i) hi? 2ni ? [4·(L i+p i)·(n i-1)] .
在分子价连接性指数的基础上 ,定义了分子中原子的价点价δyi 这一特征值 ,δyi=mi·Zi·(Zi-hi)·(8-Ni) hi 2ni [4·(Li+pi)·(ni-1 ) ].
On the basis of the topological index of Randic molecular connection,according to the structural feature bonding atom i and located chemical environment that have defined molecular valence connectivity index of atom i recently δTi,with which based on valence connection matrix have been founded new structural information valence connection index mTt,Through correlating the second order index of 2T with 50 polychlorinated dibenzofurans(PCDFs) and dibenzofur of lgKOW.
A new method for calculation valence delta ( δ * i ) of carbon atoms in molecules of unsaturated hydrocarbons is given in this paper. A novel molecular valence connectivity index mX * (m =0,1) based on the δ * i is proposed. Correlation between the boiling points and the index mX * for alkenes is studied.
提出了一个计算不饱和烃分子中碳原子价点价 δ*i 的新方法 ,以 δ*i 为核心建构了分子价连接性指数 m X* (m=0 ,1) ,并研究了单烯烃的沸点与 m X*的相关性。
A new method for calculating valence delta (δ *_i) of carbon atoms in molecules of unsaturated hydrocarbons is given in this paper. A novel molecular valence connectivity index mX *(m=0,1) based on the δ _i is proposed. For alkylbenzenes correlation between the standard formative enthalpies and topological index mX * was studied.
提出了一个计算不饱和烃分子中碳原子价点价δ i 的新方法 ,以δ i 为核心建构了分子价连接性指数 mX (m =0 ,1 ) ,并研究了烷基苯标准生成焓与 mX 指数的相关性。
Based on the molecular valence connectivity index,a method for calculating new apex atomic valence point values δ i H of Polychlorinated Dibenzo-p-Dioxins(PCDDs) is proposed.
The former was measured by means of the capacity factor (log ko') obtained by HPLC and the latter through the molecular valence connectivity index1χv obtained by computational methods.
An approach based on the improved molecular valence connectivity index is used to study the relationship between hydrophobic property parameter lg P and toxicity lg C to freshwater ciliate of nitrogen-containing heterocgcies and its molecular structure,and a quantitative relation is developed which can be used to characterize the structure-property/activity(toxicity)relationship and to predict the lg P and lg C to freshwater ciliate of niatrogen-containing heterocgc...
Based on the molecular valence connectivity index ,atomic characteristic value(valence delta) δ i H is defined as: δ i H= m i·Z i·(Z i-h i)·(8-N i) (h i/(2·n i)) /[4·(L i+p i)·(n i-1)]. Molecular valence connectivity index nχ H( n=1,2,...,m ) of atomic characteristic are set up with the δ i H: nχ H= ∑(δ i H* δ j H* δ k H*...· δ m H) -0 5 and nχ H being defined as: ...
A new method for calculation valence delta ( δ * i ) of carbon atoms in molecules of unsaturated hydrocarbons is given in this paper.A novel molecular valence connectivity index mX * (m =0,1) based on the δ * i is proposed.Correlation between the boiling points and the index mX * for alkenes is studied.The research results show that the index mX * has shown excellent structural selectivity for alkenes and has high correlativity for b...
提出了一个计算不饱和烃分子中碳原子价点价 δ*i 的新方法 ,以 δ*i 为核心建构了分子价连接性指数 m X* (m=0 ,1) ,并研究了单烯烃的沸点与 m X*的相关性。结果表明 ,m X*不仅对单烯烃具有优良的结构选择性 ,而且与单烯烃的沸点具有高度相关性。