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采用B3LYP/6-311+G*方法对鸟嘌呤-尿素复合物氢键相互作用体系进行了研究,并对该复合物的几何构型及结合能(BSSE)进行了计算.此外,采用从静电势导出原子净电荷的chelpg方法分析了体系中的电荷转移和利用分子中的原子理论(AIM)方法对相互作用的本质进行了分析.结果一共得到五个稳定的复合物构型,其中A5是最稳定的,结合能为-73.95 kJ/mol.
The B3LYP / 6-311 + G * method was used to study the hydrogen bond interaction system of guanine-urea complex, and the geometrical configuration and binding energy (BSSE) of the complex were calculated.In addition, Potential derivation of the net charge of the chelpg method analysis of charge transfer in the system and the use of molecular atomic theory (AIM) method to analyze the nature of the interaction results obtained a total of five stable complex configuration, A5 The most stable, the binding energy is -73.95 kJ / mol.