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Revealing the role of N heteroatoms in noncovalent aromatic interactions by ultrafast intermolecular coulombic decay

Despite the widely recognized importance of noncovalent interactions involving aromatic rings in many fields, our understanding of the underlying forces and structural patterns, especially the impact of heteroaromaticity, is still incomplete. Here, we investigate the relaxation processes that follow...

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Main Authors: Zhou, Jiaqi (Author) , Jia, Shaokui (Author) , Xue, Xiaorui (Author) , Skitnevskaya, Anna D. (Author) , Wang, Enliang (Author) , Wang, Xing (Author) , Hao, Xintai (Author) , Zeng, Qingrui (Author) , Kuleff, Alexander I. (Author) , Dorn, Alexander (Author) , Ren, Xueguang (Author)
Format: Article (Journal)
Language:English
Published: 8 February 2024
In: The journal of physical chemistry letters
Year: 2024, Volume: 15, Issue: 5, Pages: 1529-1538
ISSN:1948-7185
DOI:10.1021/acs.jpclett.3c02979
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jpclett.3c02979
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Author Notes:Jiaqi Zhou, Shaokui Jia, Xiaorui Xue, Anna D. Skitnevskaya, Enliang Wang, Xing Wang, Xintai Hao, Qingrui Zeng, Alexander I. Kuleff, Alexander Dorn, and Xueguang Ren
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Summary:Despite the widely recognized importance of noncovalent interactions involving aromatic rings in many fields, our understanding of the underlying forces and structural patterns, especially the impact of heteroaromaticity, is still incomplete. Here, we investigate the relaxation processes that follow inner-valence ionization in a range of molecular dimers involving various combinations of benzene, pyridine, and pyrimidine, which initiate an ultrafast intermolecular Coulombic decay process. Multiparticle coincidence momentum spectroscopy, combined with ab initio calculations, enables us to explore the principal orientations of these fundamental dimers and, thus, to elucidate the influence of N heteroatoms on the relative preference of the aromatic π-stacking, H-bonding, and CH−π interactions and their dependence on the number of nitrogen atoms in the rings. Our studies reveal a sensitive tool for the structural imaging of molecular complexes and provide a more complete understanding of the effects of N heteroatoms on the noncovalent aromatic interactions at the molecular level.
Item Description:Online veröffentlicht: 1. Februar 2024
Gesehen am 21.06.2024
Physical Description:Online Resource
ISSN:1948-7185
DOI:10.1021/acs.jpclett.3c02979

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