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在固体中分离的1,2,3-triazole与和二氧化碳的弱结合复合物:一个结合的FT-IR矩阵隔离和理论研究

K Mucha¹, M Wierzejewska¹

¹Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14 50-383 Wrocław, Poland.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

|March 9, 2024

概括

这项研究使用矩阵隔离FT-IR光谱学和量子化学计算来描述1,2,3-triazole与和二氧化碳的复合物. 研究人员在固体中确定了特定的键结构,揭示了分子相互作用的洞察力.

科学领域:

物理化学物理化学
频谱学是一种光谱学.
计算化学计算化学

背景情况:

1,2,3-triazole (3TR) 是一种多功能异环化合物,在各种化学领域都有潜在的应用.
了解它与 (N2) 和二氧化碳 (CO2) 等小分子的相互作用,对于设计新材料和新工艺至关重要.

研究的目的:

通过实验和计算方法来描述1,2,3-triazole与 (N2) 和二氧化碳 (CO2) 之间形成的复合物.
确定这些复合体中的稳定几何和相互作用类型 (键,范德瓦尔斯力).

主要方法:

矩阵隔离福里埃变换红外光谱法 (FT-IR) 用于在低温下研究固体中的复合物.
密度函数理论 (DFT) 的计算,特别是B3LYP-D3与6-311++G(3df,3pd) 基础集,用于优化几何和预测相互作用能量.

主要成果:

通过实验确定了两个稳定的1:1,1,2,3-triazole-nitrogen复合物与N-HN键.
检测到一个1:1的1,2,3-二醇-二氧化碳复合体,具有曲的N-HO气键.
在32K的化过程中,为N2和CO2形成了少量的1:2复合物.

结论:

该研究成功地描述了1,2,3-triazole与N2和CO2的相互作用复合物,突出了键和范德瓦尔斯力的作用.
实验和计算结果为理解涉及1,2,3-triazole的超分子化学提供了有价值的数据.

关键词:

亚醇是一种在 DFT 方面,它是最重要的.气键是一种气键.低温矩阵的低温矩阵范德瓦尔斯相互作用

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