An Investigation of the Structures of [(Glycine)(1-Methyluracil)]M+ Complexes (M = H, Li, Na, K) in the Gas Phase by IRMPD Spectroscopy and Theoretical Methods.

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemphyschem Pub Date : 2024-11-04 DOI:10.1002/cphc.202400884
Samuel C Atkinson, Travis D Fridgen
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Abstract

The presence of ions in the complexation of molecules can profoundly affect the structure, resulting in changes to functionality and stability. These non-covalent interactions drive many biological processes both necessary and inimical and require extensive research to understand and predict their effects. Protonated and alkali metalated complexes of glycine (Gly) and 1-methyluracil (1-mUra) were studied using infrared multiphoton dissociation (IRMPD) spectroscopy and density functional theory (DFT) calculations. The experimental and simulated vibrational spectra were compared to help elucidate the structure of each complex. The lowest energy structure for [(Gly)(1-mUra)]H+ consists of amine protonated Gly bound to O4 of canonical 1-mUra through a single ionic hydrogen bond with another, intraglycine ionic hydrogen bond between the protonated amine group and the carbonyl oxygen. For [(Gly)(1-mUra)]Li+, [(Gly)(1-mUra)]Na+ and [(Gly)(1-mUra)]K+, the experimental spectra are most consistent with the metal cations binding in a trigonal planar geometry with 1-mUra bound to the metal cation via the O4 carbonyl. In [(Gly)(1-mUra)]Li+ and [(Gly)(1-mUra)]Na+, the metal cation is bound to canonical Gly via the carbonyl oxygen and amine nitrogen, but in [(Gly)(1-mUra)]K+, Gly is bound through both oxygens and contains an intraglycine hydrogen bond from the hydroxyl to the amine nitrogen.

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利用 IRMPD 光谱和理论方法研究气相中 [(Glycine)(1-Methyluracil)]M+ 复合物(M = H、Li、Na、K)的结构。
离子在分子络合过程中的存在会对分子结构产生深远影响,导致功能性和稳定性发生变化。这些非共价相互作用推动了许多必要或有害的生物过程,需要进行广泛的研究来了解和预测其影响。研究人员利用红外多光子解离(IRMPD)光谱和密度泛函理论(DFT)计算,对甘氨酸(Gly)和 1-甲基尿嘧啶(1-mUra)的质子化和碱金属化配合物进行了研究。比较了实验和模拟的振动光谱,以帮助阐明每个复合物的结构。能量最低的[(Gly)(1-mUra)]H+结构包括质子化的氨基 Gly 通过一个离子氢键与 1-mUra 的 O4 结合,质子化的氨基与羰基氧之间还有一个甘氨酸内离子氢键。对于[(Gly)(1-mUra)]Li+、[(Gly)(1-mUra)]Na+ 和[(Gly)(1-mUra)]K+,实验光谱最符合金属阳离子以三叉平面几何形状结合,1-mUra 通过 O4 羰基与金属阳离子结合。在[(Gly)(1-mUra)]Li+ 和[(Gly)(1-mUra)]Na+ 中,金属阳离子通过羰基氧和胺氮与典型的 Gly 结合,但在[(Gly)(1-mUra)]K+ 中,Gly 通过两个氧原子结合,并包含一个从羟基到胺氮的甘氨酸内氢键。
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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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