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Studies (2)

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Studies (2)Studie

    Studies

ChineseChemicalLettersVo1.16,No.5,PP709710,2005

    ;http://www.imm.ac.coumal/cc1.html

    ;StudiesonthePhysicalPropertiesofAlkanesUsing

    ;Edge-aajacencyInformationTopologicalIndex

    ;CaiHuaNI,XianYuZENG,HeHUANG

    ;SchoolofChemicalandMaterialEngineering

    ;2CollegeofMaterialsScienceandEngineering

    ;709

    ;SouthernYangtzeUniversity,Wuxi,214001

    ;BeijingUniversityofChemicalTechnology

    ;Beijing,100029

    ;SchoolofChemistryandMaterialsScience,HubeiUniversity,Wuhan430062 ;Abstract:Edgeadjacencyindexandinformationtopologicalindexfor82moleculesofalkanes ;havebeenconstructedandcalculated.Thetopologicalindiceswereusedtocorrelatewithseven

    ;physicalpropertiesofthealkanes.Someempiricalequationswereobtainedthroughregression.

    ;Theregressionandcalculationresultsshowagoodagreementofthetopologicalindicesandthe

    ;properties.

    ;Keywords:Informationtopologicalindex,physicalproperties,alkane ;TherearenumerousreportsonQSPRandQSARstudiesoforganiccompounds.In ;1995E.Estradaproposedanedgeadjacencyindexandstudiedthemolarvolumeand ;molarrefractionofalkanesusingtheindex.Thisstudyproposedaninformation ;topologicalindexbasedontheedgeadjacencyindex.

    ;Anedgea~acencymatrixcanbebuiltandexpressed:E={gq}m×mWheremisthe ;numberofedgesinthegraph.gij=1wheniisadjacenttoj,otherwisegij=0. ;Anedgedegree6(ek)canbedefinedastheadjacentnumberoftheedgetoother ;edges:6(ek)=?gij=?gkjTheedgeadjacencyindexisdefinedas:

    ;e=?e=?6(e)6(ej)l.(1)

    ;Wherethesumisoveralladjacentedgesinthegraph.

    ;Scheme1Themoleculargraphandedgeadjacencymatrixof2,2dimethylbutane

    ;4

    ;.3.

    ;1e50

    ;Email:caihuani@yahoo.corn

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    ;00

    ;0000

    ;10111

    ;广???L

    ;l

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    ;CaiHuaNIetaf

    ;Theedgedegreefor2,2dimethylbutane:6(.1)=6(.4)=6(.5):3;6(.2)=4;6

    ;(e3)=1.Theedgeadjacencyindex:=3(3×4)+3(3×3)+(4X1)=2.3661

    ;Weproposedaninformationtopologicalindexasf1)llows:

    ;I=?./LOG(i/)(2)

    ;Accordingtothedefinitiontheinformationtopologicalindexfortheabove ;compound:I=2.7798.TheinformationtopologicalindexIandedgeadjacency

    ;indexforalkaneswerecalculatedbasedontheformula(1)and(2).Thetopological ;indiceswerecorrelatedwithsevenphysicalpropertiessuchasmolarvolumeM ;(cm/mo1),evaporatingheatH(kJ/mo1),molarrefractionMR(Cm/mo1),criticalvolume ;V(cm/mo1),criticaltemperatureTc(K),criticalpressurePc(Mpa).andheatcapacity ;C(J/mo1.K,.Throughregressionusingtheexperimentaldata’andtopologicalindices

    ;0f82alkanemolecules,someempiricequationsforcalculatingthephysicalproperties ;wereworkedout.

    ;M,=32.97!一2.081I+57.03

    ;H,=l0.23!一2.06lI+10.34

    ;M:9.027e+0.555I+7.248

    ;V,=l08.5!一4.706I:+l4.0

    ;T,:35.86e+30.83I+349.1

    ;P,=0.3035!一0.1648I+4.169

    ;C=67.00!一l3.09I+59.46

    ;R=0.9968

    ;R=0.9835

    ;R=0.9960

    ;R=0,9971

    ;R=0.9648

    ;R=0.9555

    ;R=0.9973

    ;Edgeadjacencyindexisthecharacterizationofmolecularsizeandawayby ;whichatomsareconnected.InformationtopologicalindexIgivesinformationwhich ;indicatestheweightsoftheconnectingwaysoftheatoms,anditreflectstheenvironment ;informationaroundatoms.TheRfactorsindicatethatthetopologicalindicesarewel1 ;correlatedwiththephysicalpropertiesofthealkanesandthedatacalculatedand ;experimentalareingoodagreement.

    ;RefeFences

    ;1.E.Estrada,J.Chem.,,JfComput.Sci.1995,35,31.

    ;2.H.Luetal,HandbookBasicdataofprtroleumchemicalindustr)’,Beijing1982

    ;3PMaetalHandbook(}fbasicdataofpetroleumchemistry,Beijing1993. ;Received29July,2003,Revised9May,2004

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