激发态下甘氨酸与水分子间氢键性质研究

在生物体中氨基酸通常以水作为溶剂，是形成细胞的重要成分.在该环境下，分子间氢键的产生会对氨基酸分子与水分子的结构和性质产生影响.为了研究其在基态和激发态下的性质，本文利用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)对甘氨酸分子和H₂O分子在基态和激发态下的分子间氢键的静电势、键长、自然键轨道(NBO)电荷、分子中的原子理论(AIM)分析、Wiberg键级b、红外(IR)光谱、空穴-电子轨道和基态与激发态之间的电子转移进行了理论研究.结果表明：分子间氢键的形成会导致分子结构的改变和红外光谱振动频率的移动.在激发态下，分子间氢键有不同程度的增强或减弱.该计算结果为氢键的形成和激发态下分子间氢键的研究提供理论依据.

Properties of hydrogen bond between glycine and H2O in excited state

In organisms, amino acids usually use water as a solvent which is an important component for cell formation. In this environment, the formation of intermolecular hydrogen bonds will affect the structure and properties of amino acids and water molecules. In order to study its properties in the ground state and excited state, In this paper, we use density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to analyze the electrostatic potential, bond length, natural bond orbital (NBO) charge, Atoms In Molecules (AIM), Wiberg bond order b, infrared (IR) spectroscopy, hole-electron orbits of intermolecular hydrogen bonds between glycine and H2O in the ground and excited states, The hole electron orbit and the electron transfer between ground state and excited state are studied theoretically. The results show that the intermolecular hydrogen bond formation will lead to the change of molecular structure and the shift of infrared spectral vibration frequency. In the excited states, the intermolecular hydrogen bond is strengthened or weakened to different degrees. The results provide a theoretical basis for forming hydrogen bonds and the study of intermolecular hydrogen bonds in excited states.