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On quantitative structure–activity relationships between hydrazine derivatives and β irradiation

【摘要】Inthisstudy,solutionsofhydrazineanditsderivativeswereirradiatedusingapulsedelectronbeamtodeterminethehalf-reactiontimeofradiolysis.3Dstructuresofthehydrazinederivativeswereoptimized,andtheirenergieswerecalculatedusingdensityfunctionaltheorywiththeB3LYPmethodand6-311?(3d,3p)basisset.Forthefirsttime,the3Dquantitativestructure–activityrelationship(QSAR)equationdescribingtherelationshipbetweenthehydrazinederivativestructuresandrateofradiolysishasbeenestablishedusingSPSSsoftware.Pearsoncorrelationanalysisrevealedaclosecorrelationbetweenthetotalenergiesofthemoleculesandhalf-reactiontimes.IntheQSARequation,Y=-7583.464?54.687X1?94333.586X2,Y,X1,andX2arethehalf-reactiontime,totalenergyofthemolecule,andorbitaltransitionenergy,respectively.Thesignificancelevelsoftheregressioncoefficientswere0.006and0.031,i.e.,bothlessthan0.05.Thus,thismodelfullyexplainstherelationshipbetweenhydrazinederivativesandbradiolysisstability.Theresultsshowthatthetotalenergyofthemoleculeandorbitaltransitionenergyarethemainfactorsthatinfluencethebradiolysisstabilityofthesehydrazinederivatives.

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20 共8页 核技术:英文版 2018年5期 免费 中文科技期刊数据库

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