欢迎来到天天文库
浏览记录
ID:52385232
大小:573.37 KB
页数:9页
时间:2020-03-27
《离子液体中有机物溶解度的QSPR模型分析.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、物理化学学报(WuliHuaxueXuebao)2494ActaPhys.一Chim.Sin.,2010,26(9):2494-2502September[Article]WWW.whxb.pku.edu.ca离子液体中有机物溶解度的QSPR模型分析潘善飞胡桂香,吕杨1,2邹建卫俞庆森,(浙江大学宁波理工学院分子设计与营养工程市重点实验室,浙江宁波315100;浙江大学化学系,杭州310027)摘要:采用偏最小二乘(PLS)分析方法对84个有机物在四种不同的离子液体中的溶解度进行基于VolSurf参数的定量构性关系(QSP
2、R)研究,取得较好的结果.训练集模型对预测集具有良好的预测能力.参数分析表明有机物具有较大体积的亲水区域,对溶解度有利,且有机物与离子液体之间的相互作用能约为一0.84kJ·mol~.一定的疏水性对溶解度也是有利因素,当离子液体具有小体积的疏水取代基,有机物具有不对称的局部疏水区域对溶解度有利,当离子液体具有大体积或多个疏水取代基,有机物较高的疏水体积对溶解度有利.多元线性回归(MLR)显示亲水参数Ⅵ,1最重要,表明分子的亲水性是影响有机物在离子液体中溶解的关键因素.关键词:离子液体;溶解度;定量构性关系;VolSurf;
3、偏最小二乘分析;多元线性回归中图分类号:0641;0645QSPRModelAnalysisontheSolubilityofOrganicCompoundsinIonicLiquidsPANShan—Fei。HUGui—Xiang’LOYang,ZOUJian—WeiYUQing—Sen。KeyLaboratoryforMolecularDesignandNut~tionEngineeringofNingboCity,NingboInstituwofTechnology,Zh~iangUniversity,Ningbo3
4、15100,Zh~iangProvince,P.R.China;2DepartmentofChemistry,Zh~iangUniversity,Hangzhon31002LPR.China1Abstract:Aquantitativestructure—propertyrelationship(QSPR)studyonthesolubilityof84organiccompoundsin4diferentionicliquidswasdonebasedonVolSurfparametersusingthepartiall
5、eastsquare(PLS)statisticalmethodandgoodresultswereobmined.Thetrainingsetmodelpredictsthesolubilitiesofthetestsetwel1.AnanalysisoftheVolSurfdescriptorsshowthatlargevolumehydrophilicregionsarebeneficialforsolubility,andtheinteractionenergyisabout-0.84kJ‘mol—betweent
6、heorganiccompoundsandtheionicliquids.Acertaindegreeofhydrophobicityisalsofavorableforsolubility.Whentheionicliquidshaveasmallhydrophobicsubstituent,anasymmetricpartialhydrophobicregionintheorganiccompoundisadvantageousforsolubility.Iftheionicliquidhasalargehydroph
7、obicsubstituent,alargehydrophobicregionintheorganiccompoundbenefitsthesolubility,Multiplelinearregression(MLR)analysisshowsthathydrophilicparameterW1isthemostimportantparameter,whichindicatesthathydrophilicityisakeyfactorthatinfluencesthesolubilityoforganiccompoun
8、dsinionicliquids.KeyWords:Ionicliquid;Solubility;Quantitativestructure—propertyrelationship;VolSurf;Partialleastsquare;Multiplelinearregression离子液体(IL)是
此文档下载收益归作者所有