Dinitrogen as a Sensor for Metastable Carboxylic Acid Dimers and a Weak Hydrogen Bond Benchmarking Tool.
Dinitrogen as a Sensor for Metastable Carboxylic Acid Dimers and a Weak Hydrogen Bond Benchmarking Tool.
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二氮作为亚稳态羧酸二聚体的传感器和弱氢键基准测试工具
DOI：
10.1021/acs.jpca.8b00334
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Martin A. Suhm
中科院分区：
文献类型：
--
作者：
Sönke Oswald;Enno Meyer;Martin A. Suhm
将分子氮作为弱氢键受体添加到甲酸和乙酸及其单氘代同位素体中。在O-H伸缩区域的超声膨胀的FTIR光谱揭示了弱结合的N2-羧酸络合物的形成。它们各自的光谱下移从单体的基本振动基准电子结构计算和振动微扰理论。所研究的系统的小尺寸允许探索广泛的电子结构水平。乙酸的开放二聚体的O-H伸缩振动可以通过其对共膨胀氮的更高敏感性而与环状二聚体振动区分开。
Molecular nitrogen as a weak hydrogen bond acceptor is added to formic and acetic acid and their monodeuterated isotopologues. FTIR spectroscopy of supersonic expansions in the O–H stretching region reveals the formation of the weakly bound N2–carboxylic acid complexes. Their respective spectral downshifts from the monomer fundamental vibration are used to benchmark electronic structure calculations and vibrational perturbation theory. The small size of the investigated systems allows for a wide range of electronic structure levels to be explored. The O–H stretching vibration of an open dimer of acetic acid can be discriminated from the cyclic dimer vibrations by its higher susceptibility to coexpanded nitrogen.