3n(n=1，2)環(huán)類分子的芳香性研究.pdf

1、江南大學(xué)碩士學(xué)位論文3n（n=1，2）環(huán)類分子的芳香性研究姓名：王洪建申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：應(yīng)用化學(xué)指導(dǎo)教師：王海軍20090701AbstractAbstractWemainlyusedtheB3LYPmethodofDFTtheorytostudythearomaticityof3n(n=1，2)tingscompoundsfromgeometric，energetic，andmagneticaspects，andotherdif

2、ferentcriteriatoevaluatearomaticitywerealsocomparedInthefirstsectionweusedgeometricstructure，energiesmagneticcriteriamagneticsusceptibilityisotropicandnucleusindependentchemicalshifts(NlCS)toevaluatearomaticityofdelticox

3、ocarbonacidandseveralanaloguesTheresultshowedsignificantconsistencyoftheaboveECREandNICS(0)nzzwhenevaluatingmoleculeswhichwestudied，butaromaticitystabilizationenergies(ASE)，magneticpropertiessuchasmagneticsusceptibilitie

4、s(MS)，NucleusindependentchemicalShinfNICS)andMagneticsusceptibilityexaltation(人)didnotspeakthesamevoiceTheAromaticityofthreememberedringsareeffectedbyelectronegativityofsubstitutesInthesecondpart，thegeometriesandchemical

5、bondingofbenzenesannelatedtothree—memberedringshavebeeninvestigatedbydensityfunctionaltheorycomputationswitllB3LYPmethodTheanalysesofmolecularorbitalandnucleus’independentchemicalshiftforthesesystemsrevealedthatthereisno

6、connectionbetweenaromaticandbondlocalizationandthestrengthofdiamagneticringcurrentisgoveredbythesubstituentInthelastsection，weusedMSandNICS，calculated謝tllB3LYPlevelsatthe6—31lG(d，p)basisset，tostudyaromaticityoftheindivid

7、ualsix—memberedringsofC4BXHs(X=NH，O，S)TheresultsshowedstatisticallysignificantcorrelationconsistencyamongtheabovecriteriaAndmoreimportantly，someconclusionsdrawnfromthispartwouldsupplyUSagoodreferenceforourfurtherresearch