含氮雜環(huán)配體及配合物的合成、結(jié)構(gòu)及其量子化學(xué)理論研究.pdf

1、南京理工大學(xué)博士學(xué)位論文含氮雜環(huán)配體及配合物的合成、結(jié)構(gòu)及其量子化學(xué)理論研究姓名：卑鳳利申請(qǐng)學(xué)位級(jí)別：博士專業(yè)：材料學(xué)指導(dǎo)教師：汪信陸路德20020301博士論文AbstractAseriesofnoveIderivativesofbenzimidazoleandtheircomplexesweresynthesized。TheirstructurewerecharacterizedbyIR，’HNMRand13CNMRspectros

2、copy。SeventypicalcrystalstructurehavebeenstudiedbyX—raycrystaIlographyandtherelationshipbetweenstructuresandpropertieswerepresentedinthispaper。Thermaldecompositionmechanism，fluorescenceandmagneticpropertiesoftitledcomple

3、xeswereinvestigatedTheprocedureofthermaldecom—positionhasbeencalculatedbymeansofquantumchemistryandthetheoreticalcriterionoftheirthermaldecomposition，ietheprincipleofleastbondordermaybeusedhereSixtykindsoftitledcomplexes

4、havebeenstudiedbyusingofdensityfunctiontheory(DFT)attheB3LYP／63IGlevel，andtheirfulloptimizedmoleculargeometry，chargesdistribution，IRspectraandthermodynamicfunctionwerepresentedThetheoreticalstudiesonaseriesofcomplexesfor

5、medfromamine[CH3NH2，(CH3)2NHand(CH3)3N】orammonia(NH3)withbenzimidazolewereperformedusingDFTmethodatB3LYP／63IGlevelTheelectronicstructureanditsrelatedproperties，forexample，relativestability，thechargetransferbetweenthedono

6、randaccepter，andthechangeofgeometricparametersofthecomplexeswereinvestigated，TheresultsshowthatthestabilityofthecomplexesisintheorderofNH3CH3NH2》(CH3)2NH(CH3)3N。Anobviouschargetransferwasobservedintheprocessofformingthec

7、omplexesThestabilityoftheseriesofcomplexeskeepsagoodlinearrelationtotheCTamount，theenergygapA。LHbetweenLUMOandHOMO，andthedistanceofextendedHydrogenbondrespectivelyInaddition，thestabilityisalsorelatedtotheatomicnetcharges

8、ofthedonorcenterandacceptercenter，etc。ThestabilityofthecomplexesmaybecausedbothhydrogenbondinteractionandelectrostaticinteractionbetweenthemoteculesThecalculationresultsmightbebetterusedtoexplainsomeexperimentalphenomena