等容吸附热焓计算

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1、ElectronicSupplementaryMaterial(ESI)forChemComm.Thisjournalis©TheRoyalSocietyofChemistry2015(Supplementaryinformation)GasStorageandSeparationinWater-Stable[CuIBTT]4-Anion53FrameworkComprisingGiantMulti-prismaticNanoscaleCageB.X.Dong,*aS.Y.Zhang,aW.L.Liu,aL.Chen,aJ.Ge,aL.SongaandY.L.Ten

2、g*aCollegeofChemistryandChemicalEngineering,YangzhouUniversity,Yangzhou,225002,P.R.China.Fax:+8651487975590-9201;Tel:+8651487975590-9201;E-mail:bxdong@yzu.edu.cn(B-X.Dong);ylteng@yzu.edu.cn(Y-L.Teng).Contents:1.TableS1.Crystaldataandstructurerefinementforcompound1.2.TableS2.Selectedbon

3、ddistances(Å)andangles(°)for1.3.TableS3.Atomiccoordinates(×104)andequivalentisotropicdisplacementparameters(Å×103)forcompound1.U(eq)isdefinedasonethirdofthetraceoftheorthogonalizedUijtensor.4.TableS4.ValencebondcalculationsofthreecrystallographicallyindependentCucentersincompound1.5.Fi

4、gureS1.ThestructureoftheH3BTTligand.6.FigureS2.Ortepdrawingoftheasymmetricunitofthecompound1afterPLATON/SQUEEZEtreatment.7.FigureS3.Representationsofthe(a)μ6-btt3-and(b)μ8-btt3-ligand,aswellastheanglesbetweenplanesinthesetwoBTTligands.8.FigureS4.Viewofthe1Dchainconstructedbythetri-nucl

5、earCu3clusters(a)andbi-nuclearCu2clusters(b);(c)Viewofthe3Dopenanionframeworkof1embeddedwithmeso-helicalchains.9.FigureS5.Representationsofthefourtypesofchannels(a-d)andthegiantcavity(e)incompound1.10.FigureS6.ThePXRDpatternsforcompound1afterdifferenttest.11.FigureS7.TG-DSCcurvesforthe

6、as-synthesizedsampleof1andsamplesafterexchangedwithmethanolandacetonesolvents.12.FigureS8.N2andH2sorptionisothermsof1aat77K,solid,adsorption;hollow,desorption.13.FigureS9.TheplotofthelinearregionfortheBETequationof1a(P0/P=0.005−0.05).14.TableS5.Low-pressureCO2(273–298K)orH2(77K)adsorpt

7、ioncapacitiesinselectedmetal-organicframeworks.15.TableS6.Low-pressure(LP)andhigh-pressure(HP)gassorptioncapacitiesof1atowardsCO2,H2,N2andCH4atdifferenttemperatures.16.FigureS10.VirialfittingforCO2isothermsof1a:(a)TheCO2adsorptionisothermsfor1a(solidcircle,adsorption;hollowcircle,des