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Experimental and Density Functional Theoretical Studies on the Spectra of N, N'-di[3-hydroxy-4-(2-benzothiazole)phenyl]urea

Ying-Na. CUI, 1 大连大学环境与化学工程学院,辽宁大连116622,1 College of Environment and Chemical Engineering, Dalian University, Dalian 116622, Liaoning Province, P. R. China, Jing-Mei. YIN, Ying-Ping. JIA, Shen-Min. LI, 2 大连大学生物有机省重点实验室,辽宁大连116622,2 Liaoning Key Laboratory of Bio-organic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China
2015 Wuli huaxue xuebao  

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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N,N′-二-[3-羟基-4-(2-苯并噻唑)苯基]脲 (4-DHBTU)的红外、核磁与紫外吸收光谱性质. 与单体2-(4-氨基-2-羟苯基)苯并噻唑(4-AHBT)相比, 4-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cis-C 11 和trans-C 11 , 而导致上述紫外光 谱差异的主要原因是4-DHBTU样品中cis-C 11 , trans-C 11 , cis-C 22 , trans-C 22 等多种异构体共存. 此外, 4-DHBTU与溶剂二甲基亚砜(DMSO)间氢键作用使得核磁实验中4-DHBTU的15H、16H氢谱化学位移显著增 大.
doi:10.3866/pku.whxb201506182 fatcat:5ewmdhjennafnn5bjdp7y4bn54
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Ying-Na. CUI, 1 大连大学环境与化学工程学院,辽宁大连116622,1 College of Environment and Chemical Engineering, Dalian University, Dalian 116622, Liaoning Province, P. R. China, Jing-Mei. YIN, Ying-Ping. JIA, Shen-Min. LI, 2 大连大学生物有机省重点实验室,辽宁大连116622,2 Liaoning Key Laboratory of Bio-organic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China. "Experimental and Density Functional Theoretical Studies on the Spectra of N, N'-di[3-hydroxy-4-(2-benzothiazole)phenyl]urea." Wuli huaxue xuebao 31.9 (2015) 1647-1654