1、遼寧師范大學碩士學位論文應用原子鍵電負性均衡方法對鎘（Ⅱ）和銀（Ⅰ）配合物的理論研究姓名：張妍妍申請學位級別：碩士專業(yè)：物理化學指導教師：楊忠志20090601應用原子一鍵電負性均衡方法對鎘(II)和銀(I)配合物的理論研究AbstractContent：Byapplyingtheatom—bondelectronegativityequalizationOKmodel，ieABEEMOKmodel，whichiSbasedonthed

2、ensityfunctionaltheoryandelectronegativityequalizationprinciple，weperformedalargenumberofquantumchemistrycalculationstodeterminetheABEEM—0717parametersofatomsandbondsinthemodelwiththelinearregressionandleast‘squareoptimi

3、zation，andaseparatedprogramByemployingtheseparameters，thechargedistributionsofCd(II)complexesandAg(I)complexeswerecalculatedTheABEEM一0rKchargedistributionsiswellrelevanttothoseofthequantumchemistrymethod，andthelinearcorr

4、elationcoe銜cientareallabove95％ThisvalidatesfurthertherationalityandreliabilityoftheABEEMOWmodelandwidenedtheABEEMOKmodel’SapplicationoftransitionelementinthefifthsperiodMetallothionein(MT)isaclassofproteinsthathaslowmole

5、cularweigh，veryhighcysteinecontentandcallbeinducedbymetalandothercomplicationsnlestudyofmetallothioneinisgraduallyrecognizedbecauseofitsuniquebiologicalrolesathomeandabroadinrecentyearsByapplyingthenewABEEMowparametersof

6、atomsandbondswecalculatedthechargedistributionsoftheactivecenteroftenmetallothioneinswhichiSselectedfromProteinDataBank(PDB)aborativelyTheABEEM何chargedistributionsiSwellrelevanttothoseofthequantumchemistrymethodandthelin

7、earcorrelationcoe伍cientareallabove90％ItiSvalidationthatthenewABEEMOTtparametersisapplicabletothesystemofgreatmoleculesByapplyingthenewABEEM徹parametersofatomsandbonds，wediscussedtheactivityofthemetallothioneins’activecent

8、erwithFukuiFunctiononthebaseofthechargedistribution，andelicitedtheconclusionwhichaccordwiththatofliteratureByapplyingtheatom—bondelectronegativityequalizationoTrmodel，wecancalculatethechargedistributionsofatomandrelative

9、areaquicklyifweknowthecoordinateofthesystemConsequentlywecansaveagreatlotoftimewhencalculatingthegreatmetalbiologicmoleculesKeywords：AtomBondElectronegativityEqualizationMethod；Cd(II)；Ag(I)；Metallothionein；Chargedistribu