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Structural Diversity of Protonated Citric Acid-Ammonia Clusters and Its Atmospheric Implication
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2023-09-25 , DOI: 10.1021/acs.jpca.3c05160
Sijin Zhou 1 , Yameng Hou 1 , Xianglei Kong 1, 2, 3
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2023-09-25 , DOI: 10.1021/acs.jpca.3c05160
Sijin Zhou 1 , Yameng Hou 1 , Xianglei Kong 1, 2, 3
Affiliation
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Various acid–base molecular clusters involving organic species can serve as precursors that play important roles in the formation of an atmospheric aerosol. Due to its structural flexibility and its ability to form multiple hydrogen bonds, citric acid acts as a key species in forming clusters that are critical in the nucleation of related aerosol precursors. Thus, it is provoking to characterize the structures of these clusters at the molecular level. In this paper, protonated citric acid–ammonia clusters of various sizes were generated by electrospray ionization and studied by tandem mass spectrometry. The structures of [(CA)2+NH4]1+ and [(CA)4+NH4]1+ were further characterized by the method of infrared photodissociation (IRPD) spectroscopy. Combined with theoretical calculations, it is found that the most stable structures of the dimeric and tetrameric isomers show the shapes of an ingot and a lantern, respectively. It has been revealed that the temperature has a great effect on the contributions of different isomers for both dimers and tetramers. The dominat isomers are found to have more open structures at higher temperatures, facilitating the growth of clusters through new hydrogen bonds.
中文翻译：
质子化柠檬酸-氨团簇的结构多样性及其大气意义
涉及有机物质的各种酸碱分子簇可以作为前体，在大气气溶胶的形成中发挥重要作用。由于其结构灵活性和形成多个氢键的能力，柠檬酸在形成团簇方面发挥着关键作用，而团簇对于相关气溶胶前体的成核至关重要。因此，在分子水平上表征这些簇的结构是很有意义的。在本文中，通过电喷雾电离产生不同尺寸的质子化柠檬酸-氨簇，并通过串联质谱法进行研究。采用红外光解离(IRPD)光谱方法进一步表征了[(CA) 2 +NH 4 ] 1+和[(CA) 4 +NH 4 ] 1+的结构。结合理论计算发现，二聚体和四聚体异构体最稳定的结构分别呈现元宝和灯笼的形状。研究表明，温度对二聚体和四聚体不同异构体的贡献有很大影响。研究发现，主要异构体在较高温度下具有更开放的结构，通过新的氢键促进簇的生长。
更新日期：2023-09-25
中文翻译：
质子化柠檬酸-氨团簇的结构多样性及其大气意义
涉及有机物质的各种酸碱分子簇可以作为前体，在大气气溶胶的形成中发挥重要作用。由于其结构灵活性和形成多个氢键的能力，柠檬酸在形成团簇方面发挥着关键作用，而团簇对于相关气溶胶前体的成核至关重要。因此，在分子水平上表征这些簇的结构是很有意义的。在本文中，通过电喷雾电离产生不同尺寸的质子化柠檬酸-氨簇，并通过串联质谱法进行研究。采用红外光解离(IRPD)光谱方法进一步表征了[(CA) 2 +NH 4 ] 1+和[(CA) 4 +NH 4 ] 1+的结构。结合理论计算发现，二聚体和四聚体异构体最稳定的结构分别呈现元宝和灯笼的形状。研究表明，温度对二聚体和四聚体不同异构体的贡献有很大影响。研究发现，主要异构体在较高温度下具有更开放的结构，通过新的氢键促进簇的生长。
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