原子与分子物理学报2024，Vol.41Issue(3)：1-8,8.DOI:10.19855/j.1000-0364.2024.031001
激发态下甘氨酸与水分子间氢键性质研究
Properties of hydrogen bond between glycine and H2O in excited states
摘要
Abstract
In organisms,amino acids usually use water as a solvent which is an important component for cell for-mation.In this environment,the formation of intermolecular hydrogen bonds will affect the structure and proper-ties 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 hydro-gen bond formation will lead to the change of molecular structure and the shift of infrared spectral vibration fre-quency.In the excited states,the intermolecular hydrogen bond is strengthened or weakened to different de-grees.The results provide a theoretical basis for forming hydrogen bonds and the study of intermolecular hydrogen bonds in excited states.关键词
甘氨酸/氢键/激发态/光谱/TD-DFTKey words
Glycine/Hydrogen bond/Excited state/Spectrum/TD-DFT分类
数理科学引用本文复制引用
刘启帆,布玛丽亚·阿布力米提,向梅,安桓,郑敬严..激发态下甘氨酸与水分子间氢键性质研究[J].原子与分子物理学报,2024,41(3):1-8,8.基金项目
国家自然科学基金(21763027) （21763027）
新疆自治区杰出青年项目(2022D01E12) （2022D01E12）
新兴污染物与生物标志物监测天山创新团队(2021D14017) （2021D14017）
新疆区域协同创新专项(2019E0223) （2019E0223）
新疆高校科研项目(XJEDU2020Y029) （XJEDU2020Y029）
新疆师范大学"十三五"校级重点学科招标项目(17SDKD0602) （17SDKD0602）
新疆研究生教育教学改革项目(XJ2021GY25) （XJ2021GY25）
新疆师范大学本科教学研究与改革项目(SDJG2021-12) （SDJG2021-12）
新疆师范大学矿物发光与微结构重点实验室研究基金(KWFG202209) （KWFG202209）
