<正> Circular dichroism spectral and fluorescence decay methods have been employed to determine the conformations of mono[6-(p-tolylseleno)-6-deoxy]-p-CD(1), mono(6-anilino-6-deoxy) β -CD (2) and mono[6-(L-tryp...<正> Circular dichroism spectral and fluorescence decay methods have been employed to determine the conformations of mono[6-(p-tolylseleno)-6-deoxy]-p-CD(1), mono(6-anilino-6-deoxy) β -CD (2) and mono[6-(L-tryptophan)-6-deoxy]-β-CD (3) in phosphate buffer solution (pH 7.2, 0.1 mol dm-3) at 298.15 K. The results indicate that compounds 2 and 3 formed self-inclusion complexes in aqueous buffer solution, while the substituent of compound 1 was not included into cyclodextrin cavity at all. Furthermore, the complex stability constant (logKs) and Gibbs free energy change (-ΔG° ) of these three cylcodextrin derivatives with several cycloalkanols have been determined by circular dichroism spectral titration in phosphate buffer solution at 298.15 K. It is found that the location of the substituent affects the stability of host-guest complex in aqueous solution.展开更多
This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Пu state for nitrogen molecular ion N2＋. It obtains the transition moment function for A2Пu →X2∑g＋, Franck-Condo...This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Пu state for nitrogen molecular ion N2＋. It obtains the transition moment function for A2Пu →X2∑g＋, Franck-Condon factors between vibrational levels of the two states. The calculated lifetimes are 16.81, 14.62, 13.10, 12.18, 11.40, and 11.64 its for v′ = 0, 1, 2, 3, 4, 5 vibrational levels of A2Пu state, respectively, which are in excellent agreement with available experimental values.展开更多
文摘<正> Circular dichroism spectral and fluorescence decay methods have been employed to determine the conformations of mono[6-(p-tolylseleno)-6-deoxy]-p-CD(1), mono(6-anilino-6-deoxy) β -CD (2) and mono[6-(L-tryptophan)-6-deoxy]-β-CD (3) in phosphate buffer solution (pH 7.2, 0.1 mol dm-3) at 298.15 K. The results indicate that compounds 2 and 3 formed self-inclusion complexes in aqueous buffer solution, while the substituent of compound 1 was not included into cyclodextrin cavity at all. Furthermore, the complex stability constant (logKs) and Gibbs free energy change (-ΔG° ) of these three cylcodextrin derivatives with several cycloalkanols have been determined by circular dichroism spectral titration in phosphate buffer solution at 298.15 K. It is found that the location of the substituent affects the stability of host-guest complex in aqueous solution.
基金Project supported by the National Natural Science Foundation of China(Grant No. 10604022)
文摘This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Пu state for nitrogen molecular ion N2＋. It obtains the transition moment function for A2Пu →X2∑g＋, Franck-Condon factors between vibrational levels of the two states. The calculated lifetimes are 16.81, 14.62, 13.10, 12.18, 11.40, and 11.64 its for v′ = 0, 1, 2, 3, 4, 5 vibrational levels of A2Пu state, respectively, which are in excellent agreement with available experimental values.
基金supported by the National Natural Science Foundation of China(51203138,51273179,51573165,51406030)Natural Science Foundation of Zhejiang Province,China(LY15E030006,LY15E030002)+1 种基金Natural Science Foundation of Zhejiang University of Technology,China(1401101002408)Natural Science Foundation of Huzhou,China(2014YZ02)~~
