Effects of hydrogen bonding with H₂O on the resonance Raman spectra of uracil and thymine

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• 作者：Shuai Sun ; Alex Brown ; ^{alex.brown@ualberta.ca}
• 关键词：Uracil ; Thymine ; Excited electronic state ; Gradient of excited state ; Time dependent density functional theory
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 January 2017
• 年：2017
• 卷：1100
• 期：Complete
• 页码：70-82
• 全文大小：2348 K
• 卷排序：1100

文摘

Relative energies of uracil-(H2O)n and thymine-(H2O)n, n = 1 and 2, determined. Vertical excitation energies of U and T weakly dependent on explicit H-bonding. Effects of explicit H-bonding on resonance Raman spectra shown and explained. Change in resonance Raman spectra due to normal modes not excited state gradients.