均三氮苯類除草劑的定量構效關系研究.pdf

1、湖南農業(yè)大學碩士學位論文均三氮苯類除草劑的定量構效關系研究姓名：姜暉霞申請學位級別：碩士專業(yè)：農藥學指導教師：柏連陽王輝憲20050501QSARstudiesofs一triazineherbicidesAbstractS一triazineherbicidesisoneofthepresentlywidelyusedherbicidesintheworld.Yetthiskindofherbicideshavesomedisadvant

2、agessuchastoolongperiodsofresidueeffectinsoilcausingsensitiveplantsdropinproductionhavingsoilleachingeasilypollutinggroundwaterandwaterontheearthssurface.Peoplearelikelytobepoisonedindirectlyaftereatingthesewaterplantsre

3、mainingthesechemicalcompoundsinsideThepurposeofthisresearchistoestablishthemodelsofQuantitativeStructure一activityrelationshipsbyusingvariousmethodsofquantumchemistrymolecularmechanicsandstatisticalanalysisetc.weexploreth

4、erelationbetweenstructureandactivity，structureandtoxicityfromelectronicstructureandthree一dimensionalconformationinordertoprovidetheoreticalfoundationsforpredictingtheactivityandtoxicityofthesechemicalcompoundsresearching

5、intomechanismofactionandchoosingsafener.Themainconclusionsareasfollows:1.ForQSARresearchtheTSTAgeometryconformationsthatwerecalculatedbyMNDOPM3AMIRHFSTO一3GRHF3一21GRHF6一31Grespectivelyhavebeendiscussed.Thegeometryoptimize

6、dconformationsofRHF6一31GandAM1arethebest.WithIRspectrumoffourkindsofherbicidesandabinitioGIAOmethodatRHF6一31GlevelforSimazinehavebeenusedtotheoreticallypredictl1一NMRand“C一NMRchemicalshiftsforconformationsthathavebeenopti

7、mizedbyMNDOPM3AMIRHFSTO一3GRHF3一21GRHF6一31Grespectively.Theresult、showthatthecalculatedSHNMRandS“CNMRforthegeometryconformationoptimizedbyRHF6一31GaremostaccurateincomparisonconformationoptimizedbyRHF6一31Garemostaccuratein

8、comparisonwithexperimentallyobserveddata.AMIisalsobetter.ConsideringtheoptimizingtimeandthenecessityofresearchwhichstudyingtherelationbetweenstructureandactivityoftheS一triazinemolecules.WeadoptedRHF6一31Gforoptimizationin

9、ordertoconductdeepaccuratetheoreticresearches.Howeverwhileresearchingintotherelationbetweenstructureandtoxicityofsuchkindofchemicalcompoundsweattachmoreimportancetotherelativevaluethanabsolutevalueofquantumchemistryparam