新型含氮雜環(huán)配（化）合物的合成、表征及性能研究.pdf

1、Y937988Il■t大◆碩士研究生學(xué)位論文論文題目姓名指導(dǎo)教師學(xué)科專業(yè)專業(yè)代碼研兜方向新型古氟雜環(huán)配(化)合物的臺(tái)成、表征廈性能研究朱棒張書圣丁彩風(fēng)應(yīng)用化學(xué)081704精細(xì)化學(xué)品化學(xué)與技術(shù)STUDYoNTHESYNTHESISCHARACTERlZATIONANDPRoPERTIESoFNEWHETEROCYCLICCOMPOUNDS／CoMPLEXESCoNTAININGNGRoUPABSTRACTMetalliccomplexfo

2、rmedbyheterocycliccompoundsorheterocycliccompoundsasligandshaveattractedextensiveattentionsinthefieldsofcoordinationchemistrybiochemistry，designofmedicinesandmaterialscience，duetotheirnovelstructuresanduniquefunctionsMyw

3、orksisdescribedinbelow1Thedesign，synthesisandquantumchemicalcalculationofnovelbridge—linkedbipyridineligandsThreenovelbridge—linkedbipyridineligands，N，N7一bis(4一pyridinecarboxamide)piperazine(Li)，NN’一bis(4一pyridinecarboxa

4、mide)1，4一benzene(L2)，N，N’bis(4一pyridine—carboxarnide)一1，6hexane(L3)weresynthesizedandcharacterizedbyelementaryanalysis，IR，andXraysinglecrystaldiffractionanalysis；Seriesoftransitionmetalcomplexesweresynthesizedfromligands

5、L13ThethreedimensionstructuresoftheligandsLt3werebuiltbytheChem3Dpackage，andtheMM2forcefieldwasappliedtOsearchforthelowenergyconformationforeachmoleculeBasingonthelowestenergyconformationscalculatedbyMM2forcefield，thegeo

6、metrystructuresofthecompoundswereoptimizedbymeansoftheDFT(Densityfunctionaltheory)methodatB3LYP／63】04levelThetotalenergynetatomiccharges，thehi曲estoccupiedmolecularenergy(EHOMO)andthelowestunoccupiedmolecularorbitalenergy