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
bInstitute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China Solubilities of tetraphenylarsonium tetraphenylborate (Ph 4AsB Ph 4) in water, methanol, ethanol, 1 propanol, 1 butanol, 1 pentanol,...bInstitute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China Solubilities of tetraphenylarsonium tetraphenylborate (Ph 4AsB Ph 4) in water, methanol, ethanol, 1 propanol, 1 butanol, 1 pentanol, 1 hexanol and 1 octanol at T =293.2, 298.2, 303.2 and 308.2 K have been determined by spectrophotometry. The standard transfer Gibbs energy ( Δ tr G 0 w→s ) and entropy ( Δ tr S 0 w→s ) of Ph 4AsBPh 4 from water to the n alkanols at temerature from 293.2 K to 308.2 K have been obtained. Furthermore, the contribution of microscopic interaction to the standard Gibbs energy of transfer for Ph 4AsBPh 4 was calculated and discussed. The results show that the effect of hydrophobic interaction of Ph 4AsBPh 4 on its transfer process is the most important factor. According to the thermodynamical principle, the transfer process of Ph 4AsBPh 4 from water to the n alkanols is the entropy dominanted.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bInstitute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China Solubilities of tetraphenylarsonium tetraphenylborate (Ph 4AsB Ph 4) in water, methanol, ethanol, 1 propanol, 1 butanol, 1 pentanol, 1 hexanol and 1 octanol at T =293.2, 298.2, 303.2 and 308.2 K have been determined by spectrophotometry. The standard transfer Gibbs energy ( Δ tr G 0 w→s ) and entropy ( Δ tr S 0 w→s ) of Ph 4AsBPh 4 from water to the n alkanols at temerature from 293.2 K to 308.2 K have been obtained. Furthermore, the contribution of microscopic interaction to the standard Gibbs energy of transfer for Ph 4AsBPh 4 was calculated and discussed. The results show that the effect of hydrophobic interaction of Ph 4AsBPh 4 on its transfer process is the most important factor. According to the thermodynamical principle, the transfer process of Ph 4AsBPh 4 from water to the n alkanols is the entropy dominanted.
