The nature of halogen bonding: insights from interacting quantum atoms and source function studies
A detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here. The nature of these interactions has been investigated at different (MP2 and DFT) levels of theory through Bader's quantum the...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2025-03-01
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| Series: | IUCrJ |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2052252525000363 |
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