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为了解ATP分子在实际环境中的各种性质,用密度泛函法分别计算和解析ATP分子在气态和溶剂介质中的几何结构、红外光谱、核磁共振谱、电子结构和自然键轨道,对比两种环境下ATP的性质。同时为验证模拟的可靠性,测试了ATP二钠盐的核磁共振磷谱,并将理论计算的NMR谱分别与文献数据和实测结果比较。研究表明:考虑溶剂效应的ATP分子的量化计算符合实测与文献数据,而气态环境下的计算则得出错误结论,因此构建ATP分子的理论计算模型,必须引入分子所处的真实介质环境参数。
In order to understand the various properties of ATP molecules in real environment, the density functional method was used to calculate and analyze the geometrical structure, infrared spectra, nuclear magnetic resonance spectra, electronic structure and natural bond orbital of ATP molecules in gaseous and solvent media, respectively The nature of ATP under different environment. At the same time, to verify the reliability of the simulation, the nuclear magnetic resonance spectrum of ATP disodium salt was tested. The theoretical calculated NMR spectra were compared with the literature data and the measured results respectively. The results show that the quantitative calculation of ATP molecule considering the solvent effect accords with the measured data and the literature data, while the calculation under the gaseous environment leads to wrong conclusions. Therefore, the theoretical calculation model of ATP molecule must be introduced into the real media environment parameters in which the molecule is located.