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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >IRMPD Spectroscopic Study of Microsolvated [Na(GlyAIa)]~+ and [Ca(GlyAla-H)]~+ and the Blue Shifting of the Hydrogen-Bonded Amide Stretch with Each Water Addition
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IRMPD Spectroscopic Study of Microsolvated [Na(GlyAIa)]~+ and [Ca(GlyAla-H)]~+ and the Blue Shifting of the Hydrogen-Bonded Amide Stretch with Each Water Addition

机译：每次添加水后，微溶剂化的[Na（GlyAla）]〜+和[Ca（GlyAla-H）]〜+的氢键酰胺拉伸的蓝移和IRMPD光谱研究

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摘要

In this study, the structures of [Na(GlyAla)(H2O)]~+ and [Ca(GlyAla-H)(H2O)_n]~+, (n - 1—3) solvated ion—molecule complexes (as well as the AlaGly isomers) were investigated using infrared multiple photon dissociation (IRMPD) spectroscopy and with computational methods. Calculations showed that in the calcium clusters, the lowest-energy complex is the-one in which the peptide is deprotonated at the carboxylic acid end and that Ca~(2+) binds to both carboxylate oxygen atoms as well as the amide carbonyl oxygen. For the microsolvated structures, all three water molecules also bind directly to Ca~(2+). For the singly, doubly, and triply solvated complexes, these structures are supported by experimental IRMPD spectra. For the [Na(GlyAla)(H2O)]~+ complex, both carbonyl oxygen atoms, one from the intact carboxylic acid and one from the amide group, as well as the water molecule were found to be bound to the Na~+. In all of the spectra, a strong band is observed between 3300 and 3400 cm`(-1) and is assigned to the amide N—H stretch, which is red-shifted due to hydrogen bonding with the amine nitrogen. The position of the hydrogen-bonded amide N—H stretch is experimentally and theoretically found to be sensitive to the number of water molecules; it is shown to blue shift upon successive hydrations.
机译：在这项研究中，[Na（GlyAla）（H2O）]〜+和[Ca（GlyAla-H）（H2O）_n]〜+，（n -1-3）溶剂化离子分子复合物的结构（以及使用红外多光子离解（IRMPD）光谱和计算方法研究了AlaGly异构体）。计算表明，在钙簇中，能量最低的复合物是其中肽在羧酸端去质子化并且Ca〜（2+）与羧酸氧原子以及酰胺羰基氧结合的那一种。对于微溶剂化结构，所有三个水分子也直接结合到Ca〜（2+）。对于单，双和三重溶剂化物，这些结构由实验IRMPD光谱支持。对于[Na（GlyAla）（H2O）] +络合物，发现羰基氧原子（一个来自完整羧酸，一个来自酰胺基）以及水分子均与Na +结合。在所有光谱中，在3300和3400 cm'（-1）之间观察到一个很强的谱带，并归因于酰胺N-H延伸，由于与胺氮的氢键作用，该带发生了红移。从理论和实验上发现，氢键酰胺NH的位置对水分子的数量敏感。连续水化后显示蓝移。

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