Structure and Property Investigations of TDO in Aqueous Phase by Density Functional Theory, UV Absorption, and Raman Spectroscopy

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• 作者：Jianzhong Shao ; Xiaoyun Liu ; Pin Chen ; Qiuxia Wu ; Xuming Zheng ; Kemei Pei
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：May 1, 2014
• 年：2014
• 卷：118
• 期：17
• 页码：3168-3174
• 全文大小：318K
• 年卷期：v.118,no.17(May 1, 2014)
• ISSN：1520-5215

文摘

Density functional theory, UV absorption, and Raman spectroscopy are used to investigate the structure and properties of TDO in aqueous solution. The equilibrium structures, UV absorption spectra, interaction energies, and Raman spectroscopy data of TDO, AIMSA, and 12 TDO or AIMSA clusters are calculated. Raman spectroscopy experiments are carried out by 488 and 208 nm laser excitation. The Raman spectra of TDO in solid and aqueous phases have been compared, and the most possible structure for TDO in aqueous phase was deduced from analysis of the DFT calculations for the examined models, the experimental UV absorption spectrum, and Raman spectra of TDO. The interaction energy results show that TDO鈥檚 solubility in water is originated from the TDO鈥搘ater cyclic oligomer. The calculated UV absorption and Raman spectra of the I₂路2H₂O-cyc cluster model agree with the experimental results of TDO in aqueous solution very well.