The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,and were then correlated with their toxicity.It was surprisingly found that there exists the so-c...The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,and were then correlated with their toxicity.It was surprisingly found that there exists the so-called“critical volume of toxicity”(CVT)in each series of compound of the present study,i.e.the toxicity increases with increase of the molecular volume when less than CVT,while decreasing with increase of the molecular volume when lar-ger than CVT.The CVT for the three series of compounds is quite similar,ranging 0.309—0.320nm3.It was proposed that the ordinary linear solvation energy relationship (LSER) should be modified with respect to the new findings,and ac-cordingly the anaesthetic potency of partial fluorinated n-alkanols was predicted.展开更多
Density,viscosity and ultrasonic v elocity of solutions of four Schiff bases in 1,4-dioxane and dimethylfor -mamide(DMF )were measured at 308.15K.Various acoustical properties such as specific impedance(Z),adiabatic c...Density,viscosity and ultrasonic v elocity of solutions of four Schiff bases in 1,4-dioxane and dimethylfor -mamide(DMF )were measured at 308.15K.Various acoustical properties such as specific impedance(Z),adiabatic compressibility(κ s ),Rao’s molar sound function(R m ),the van der Waals constant (b),molar compressibility(W),intermolecular free length(L f ),relaxation strength(r),solvation number(S n ),were calculated.The results are in terpret-ed in terms of molecular interactions occurring in the solutions.展开更多
文摘The molecular volumes of dioxins,organic phosphorous compounds and n-alkanols were computed at the B3LYP/6-311G** level,and were then correlated with their toxicity.It was surprisingly found that there exists the so-called“critical volume of toxicity”(CVT)in each series of compound of the present study,i.e.the toxicity increases with increase of the molecular volume when less than CVT,while decreasing with increase of the molecular volume when lar-ger than CVT.The CVT for the three series of compounds is quite similar,ranging 0.309—0.320nm3.It was proposed that the ordinary linear solvation energy relationship (LSER) should be modified with respect to the new findings,and ac-cordingly the anaesthetic potency of partial fluorinated n-alkanols was predicted.
文摘Density,viscosity and ultrasonic v elocity of solutions of four Schiff bases in 1,4-dioxane and dimethylfor -mamide(DMF )were measured at 308.15K.Various acoustical properties such as specific impedance(Z),adiabatic compressibility(κ s ),Rao’s molar sound function(R m ),the van der Waals constant (b),molar compressibility(W),intermolecular free length(L f ),relaxation strength(r),solvation number(S n ),were calculated.The results are in terpret-ed in terms of molecular interactions occurring in the solutions.
