In this paper,based on distance matrix and adjacent matrix,a new topological index has been developed to be used in research on physical and chemical properties of alkanes.It is concluded that the index bears good str...In this paper,based on distance matrix and adjacent matrix,a new topological index has been developed to be used in research on physical and chemical properties of alkanes.It is concluded that the index bears good structural selectivity and relativity.展开更多
Polychlorinated diphenyl ethers(PCDEs) are listed as the so-called persistent pollutants.Atomic characteristic values of all 209 possible molecular structure patterns of PCDEs were calculated,then a new connectivity i...Polychlorinated diphenyl ethers(PCDEs) are listed as the so-called persistent pollutants.Atomic characteristic values of all 209 possible molecular structure patterns of PCDEs were calculated,then a new connectivity index,orientating corresponding index was calculated with the technique of molecule graphics.The orientating corresponding index was combined with five observed thermodynamic properties of PCDEs,i.e.molecular mean polarizability,standard enthalpy,free energy,heat capacity at constant volume and standard entropy,and fifteen quantitative structure-property relationship(QSPR) models(r>0.99)were obtained with the unitary linear regression method,and the relative mean deviations were 1.02%,0.48%,0.48%,0.22% and 0.90%,respectively.In order to test the stability and prediction ability of each model,the jackknifed cross validation was performed and good results(r>0.99)were obtained.These models can better elucidate the change of the thermodynamic properties for the PCDEs,and the QSPR models have satisfactory stability and good predictability.展开更多
In this paper, according to the peak numbers of the nuclear magnetic resonance and the Randic embranchment degree (δ_i) of carbon atom i, the carbon atom’s environment valence g_i is defined as: g_i=(t_i+δ_i)/2.The...In this paper, according to the peak numbers of the nuclear magnetic resonance and the Randic embranchment degree (δ_i) of carbon atom i, the carbon atom’s environment valence g_i is defined as: g_i=(t_i+δ_i)/2.The g_i reflect the characteristic of each carbon atom, and as well as the conjunction detail of the carbon atom with other carbon atoms.So, the g_ i could distinguish better the chemical environment of each carbon atom in the molecule than δ_i.A connectivity index of environment valence ( mS) and its athwart index ( mS′) are proposed based on the adjacency matrix and the carbon atom’s environment valence g_i.Among them, the 0S and 0S′ include the characteristic and the connectivity of each carbon atom, the 1S and 1S′ reflect the second conjunction between carbon atoms.Based on 0S′ and N(the number of carbon atom), a new structural parameter——symmetry degree (N_ ec), is defined as: N_ ec=[(0S′_S/0S′_C)N] 2/3,and the N_ ec reflect the size of the molecule as well as the symmetry of the molecule.The N_ ec, 0S and R_n(the biggest ring’s edge numbers of cycloalkanes) of 474 saturated hydrocarbons (216 paraffins and 258 cycloalkanes) were calculated and correlated with their boiling points.The best regression equation was obtained as follow: ln(1056-T_b)=6.9480-0.1040N_ ec -0.0086890S-0.009614R_ n+0.01998R 0.5_n,n=474,R=0.9989,F=52627,S=5.63K.The model was checked up by the Jackknife’s method.It should have overall steadiness and could be used for predicting the boiling point of saturated hydrocarbons.展开更多
文摘In this paper,based on distance matrix and adjacent matrix,a new topological index has been developed to be used in research on physical and chemical properties of alkanes.It is concluded that the index bears good structural selectivity and relativity.
文摘Polychlorinated diphenyl ethers(PCDEs) are listed as the so-called persistent pollutants.Atomic characteristic values of all 209 possible molecular structure patterns of PCDEs were calculated,then a new connectivity index,orientating corresponding index was calculated with the technique of molecule graphics.The orientating corresponding index was combined with five observed thermodynamic properties of PCDEs,i.e.molecular mean polarizability,standard enthalpy,free energy,heat capacity at constant volume and standard entropy,and fifteen quantitative structure-property relationship(QSPR) models(r>0.99)were obtained with the unitary linear regression method,and the relative mean deviations were 1.02%,0.48%,0.48%,0.22% and 0.90%,respectively.In order to test the stability and prediction ability of each model,the jackknifed cross validation was performed and good results(r>0.99)were obtained.These models can better elucidate the change of the thermodynamic properties for the PCDEs,and the QSPR models have satisfactory stability and good predictability.
文摘采用定量结构性质相关(QSPR)方法,利用SEDs(Steric and Electronic Descriptors)建立了预测GC-RRT,Kow和Sw的QSPR模型,进行了交叉验证(包括Leave-one-out方法和Leave-more-out方法),并且对缺乏性质数据的PCBs进行了预测.
文摘In this paper, according to the peak numbers of the nuclear magnetic resonance and the Randic embranchment degree (δ_i) of carbon atom i, the carbon atom’s environment valence g_i is defined as: g_i=(t_i+δ_i)/2.The g_i reflect the characteristic of each carbon atom, and as well as the conjunction detail of the carbon atom with other carbon atoms.So, the g_ i could distinguish better the chemical environment of each carbon atom in the molecule than δ_i.A connectivity index of environment valence ( mS) and its athwart index ( mS′) are proposed based on the adjacency matrix and the carbon atom’s environment valence g_i.Among them, the 0S and 0S′ include the characteristic and the connectivity of each carbon atom, the 1S and 1S′ reflect the second conjunction between carbon atoms.Based on 0S′ and N(the number of carbon atom), a new structural parameter——symmetry degree (N_ ec), is defined as: N_ ec=[(0S′_S/0S′_C)N] 2/3,and the N_ ec reflect the size of the molecule as well as the symmetry of the molecule.The N_ ec, 0S and R_n(the biggest ring’s edge numbers of cycloalkanes) of 474 saturated hydrocarbons (216 paraffins and 258 cycloalkanes) were calculated and correlated with their boiling points.The best regression equation was obtained as follow: ln(1056-T_b)=6.9480-0.1040N_ ec -0.0086890S-0.009614R_ n+0.01998R 0.5_n,n=474,R=0.9989,F=52627,S=5.63K.The model was checked up by the Jackknife’s method.It should have overall steadiness and could be used for predicting the boiling point of saturated hydrocarbons.
