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Updated: Jun 13, 2026

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Ab Initio 分子动力学模拟水性 LiTFSI 溶液――结构,结合和红外光谱

Piotr Wróbel1, Piotr Kubisiak1, Andrzej Eilmes1

  • 1Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland.

The journal of physical chemistry. B
|January 18, 2024
PubMed
概括

模拟显示二三甲硫胺 (LiTFSI) 影响水结构和溶液中的键. 计算的红外光谱与实验数据相匹配,揭示了水环境如何随盐度而变化.

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Molecular Orbital Theory II03:51

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Molecular Orbital Energy Diagrams
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular hydrogen bonding...