A theoretical study on 2 '-deoxyguanosine and its mono-hydration: Intermolecular hydrogen bonding weakening induces the fluorescence strengthening

作者：Liu, Yufang^*; Yang, Yonggang; Jiang, Kai; Shi, Deheng; Sun, Jinfeng

来源：Chemical Physics Letters, 2012, 528: 53-58.

DOI：10.1016/j.cplett.2012.01.018

• DENSITY-FUNCTIONAL THEORY
• DOUBLE-RESONANCE SPECTROSCOPY
• SUPPRESSOR T-CELLS
• EXCITED-STATES
• DYNAMICS
• 2-DEOXYGUANOSINE
• GUANOSINE
• SPECTRA
• IR
• COUMARIN-102

The time-dependent density functional theory (TDDFT) method has been applied to investigate the excited states of 2 '-deoxyguanosine (2 '-dG) and its monohydrated complex (2 '-dG-W1). The intramolecular hydrogen bonding N-3 center dot center dot center dot H-2-O-2 of the keto conformer is weakened in the S-1 state, while that of the enol conformers is strengthened. The two intermolecular hydrogen bondings of 2 '-dG-W1 are weakened in the S-1 state, while N-3 center dot center dot center dot H-2-O-2 gets more strengthened. Moreover, the fluorescence of 2 '-dG-W1 is shifted to higher frequencies compared with that of monomer 2 '-deoxyguanosine. Therefore, it is concluded that the weakening of intermolecular hydrogen bonding in the S-1 state induces fluorescence strengthening of 2 '-deoxyguanosine.

• 出版日期2012-3-1
• 单位河南师范大学