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时间:2020-03-26
《N,N′-二-[3-羟基-4-(2-苯并噻唑)苯基]脲的光谱实验与密度泛函理论研究.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、物理化学学~(WuliHuaxueXuebao)SeptemberActaP.一Chim.Sin.2015,31(9),1647—16541647[Article]doi:10.3866/PKU.WHXB201506182www.whxb.pku.edu.caJ、『I.二_【3.羟基4.(2·苯并噻唑)苯基】脲的光谱实验与密度泛函理论研究崔颖娜尹静梅贾颖萍’李慎敏·(大连大学环境与化学工程学院,辽宁大连116622;大连大学生物有机省重点实验室,辽宁大连116622)摘要:利用实验观测与密度泛函理论(DFT)计算方法考察了新化合物~,~-
2、二一【3一羟基一4-(2-苯并噻唑)苯基】脲(4.DHBTU)的EM-、核磁与紫外吸收光谱性质.与单体2-(4-氨基一2一羟苯基)苯并噻唑(4-AHBT)相比,4一DHBTU的实验紫外吸收强度显著增强,最大吸收峰发生了明显红移,并呈现出双吸收峰特征.结合实验光谱数据与密度泛函理论计算分析表明,4.DHBTU分子最稳定的基态异构体为c/s-C和trans-C而导致上述紫外光谱差异的主要原因是4.DHBTU样品中cis—Ctrans—Ccis—C22,trans-C等多种异构体共存.此外,4一DHBTU与溶剂二甲基亚砜(DMSO)间氢键作用使
3、得核磁实验中4-DHBTU的15H、16H氢谱化学位移显著增大.关键词:N,N'-~-_【3-羟基_4-(2一苯并噻唑)苯基】脲:紫外光谱:激发态:密度泛函理论中图分类号:O641ExperimentalandDensityFunctionalTheoreticalStudiesontheSpectraofN,N'-di[3·hydroxy-4·(2-benzothiazoIe)phenyl】ureacuiYing—Na’’YINJing-Mei’,JIAYing—Ping’LIShen-Min’'·(CollegeofEnvironme
4、ntandChemicalEngineering,DalianUniversity,Dalian116622,LiaoningProvince,PR.China;LiaoningKeyLaboratoryofBio—organicChemistry,DalianUniversity,DalianI16622,LiaoningProvince,P.R.China)Abstract:Theexperimentalinfrared(IR),nuclearmagneticresonance(NMR),andultraviolet(UV)spect
5、ra,anddensityfunctionaItheory(DFT)calculationsofthenovelcompoundN,N'-di[3-hydroxy-4.(2_benzothiazoIe1pheny1]urea(4一DHBTU)arepresented.ComparedwiththeUVspectraofthe2-(4-amino一2一hydr0xypheny1)benzothiazole(4一AHBT)monomer,theexperimentalspectraof4-DHBTU。adimerof4.AHBT。showdu
6、a1.wavelengthabsorptionwithsignificantlyenhancedabsorptionintensityandanobviousredshiftofthemaximumabsorptionpeak.AnalysisoftheexperimentalspectraandtheDFTcalculationsshowsthatthestructuresofcis—C”andtrans-C11arethetwomoststableconformers,andthatthemainreasonforthediferen
7、tUVspectralpropertiesofthedimerandmonomeristhecoexistenceofc/s-Ctrans.C⋯c/s-C,,,andtrans-C22inthe4-DHBTUsample.1naddition,theDFTcalculationsindicatethatahydrogen.bondinginteractionbetween4-DHBTUandthedimethylsulfoxide(DMSO)solventIeadstoalarge‘HNMRchemicaIshiftforatoms15H
8、and16Hin4.DHBTU.Received:May11,2015;Revised:June17,2015;PublishedonWeb:June18,2015.Corresponding
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