Citation: LIANG Xiao-Jing, CUI Li, WU De-Yin, TIAN Zhong-Qun. Structures and Vibrational Spectra of Adenine and Protonated Adenine[J]. Acta Physico-Chimica Sinica, 2009, 25(08): 1605-1610. doi: 10.3866/PKU.WHXB20090808
腺嘌呤和质子化腺嘌呤的结构和振动光谱
用密度泛函方法B3LYP/aug-cc-pVTZ分析了腺嘌呤和质子化腺嘌呤的低能稳定异构体的结构和振动光谱. 结果发现, 对于中性腺嘌呤分子, 腺嘌呤的异构体N9H比N7H的能量低32.76 kJ·mol-1(在极化连续模型下为6.28 kJ·mol-1). 基于标度量子力场方法所得到的势能分布, 对异构体N9H的部分振动基频重新进行了归属. 在极化连续模型下, 质子化腺嘌呤分子有5种低能稳定构型, 其中N1位质子化的9-位氢腺嘌呤最为稳定. 基于振动模式分析, 对这种最稳定构型的振动基频进行了归属, 并对腺嘌呤在pH=1的高氯酸溶液中的实验拉曼光谱进行了指认.
English
Structures and Vibrational Spectra of Adenine and Protonated Adenine
The structures and vibrational spectra of neutral and protonated adenine molecules were calculated at the B3LYP/aug-cc-pVTZ level. For neutral adenine, the N9H adenine configuration is more stable in energy of about 32.76 kJ·mol-1 (6.28 kJ·mol-1 by using the polarization continuous model (PCM)) than N7H adenine. Based on the potential energy distribution (PED) calculated using the scaled quantummechanical field (SQMF) procedure, we corrected the assignments of some N9H adenine fundamental vibrations. There are five stable configurations for protonated adenine and the isomer of adenine that is protonated at the N1 position is the most stable. Based on vibration analysis, we assigned the fundamental vibrations of this configuration and analyzed the Raman spectra of adenine in the HClO4 (pH=1) solution.
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Key words:
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Adenine
- / Density functional theory
- / Vibrational spectrum
- / Protonated adenine
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