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    刘迪

    • 教授     博士生导师   硕士生导师
    • 性别:男
    • 毕业院校:中科院理化所
    • 学位:博士
    • 所在单位:化学学院
    • 学科:有机化学
    • 办公地点:化工综合楼C501
    • 联系方式:liudi@dlut.edu.cn
    • 电子邮箱:liudi@dlut.edu.cn

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    The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies

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    论文类型:期刊论文

    发表时间:2014-01-01

    发表刊物:RSC ADVANCES

    收录刊物:SCIE、EI、Scopus

    卷号:4

    期号:51

    页面范围:27078-27083

    ISSN号:2046-2069

    摘要:The excited-state proton transfer (ESPT) behavior of 4-hydroxybenzoic acid is studied by means of steadystate spectroscopy and theoretical calculations to obtain insight of the excited state dynamics. The large Stokes shift for 4-hydroxybenzoate (4HB) at the pH value of the microenvironment of 6.74 indicates that the ESPT process took place. The proton transfer dynamics of the water-bridged complexes, 4HB center dot (H2O)(x), with two different water chain lengths is investigated using density functional theory and time-dependent density functional theory. The constructed potential energy curves among the optimized 4HB center dot (H2O)(x) (enol form) and 4KB center dot (H2O)(x) (keto form) geometries at the ground and the first singlet excited state indicate that the ESPT indeed occurs as the barrier is less than 10 kcal mol(-1). In addition, the driving force is confirmed by NBO population analysis.