التفاصيل البيبلوغرافية
| العنوان: |
The Geometry and Nature of C─I···O─N Interactions in Perfluoroiodobenzene‐Pyridine N ‐oxide Halogen‐Bonded Complexes |
| المؤلفون: |
Rautiainen, Juha Mikko, Valkonen, Arto, Lundell, Jan, Rissanen, Kari, Puttreddy, Rakesh |
| بيانات النشر: |
Wiley |
| سنة النشر: |
2024 |
| المجموعة: |
JYX - Jyväskylä University Digital Archive / Jyväskylän yliopiston julkaisuarkisto |
| مصطلحات موضوعية: |
kompleksiyhdisteet, jodi, halogeenit, kemialliset sidokset |
| الوصف: |
The N─Oxide oxygen in the 111 C─I···⁻O─N+ halogen bond (XB) complexes, formed by five perfluoroiodobenzene XB donors and 32 pyridine N-oxides (PyNO) XB acceptors, exhibits three XB modes: bidentate, tridentate, and monodentate. Their C─I···O XB angles range from 148° to 180°, reflecting the iodine σ-hole's structure-guiding influence. The I···⁻O─N+ angles range from 87° to 152°. On the contrary, the I···⁻O─N+ angles have a narrower range from 107° to 125° in stronger monodentate N─I···⁻O─N+ XBs of N-iodoimides and PyNOs. The C─I···⁻O─N+ systems exhibit a larger variation in I···⁻O─N+ angles due to weaker XB donor perfluoroiodoaromatics forming weak I···O XBs, which allows wider access to electron-rich N-O group regions. Density Functional Theory analysis shows that I···O interactions are attractive even when the I···⁻O─N+ angle is ≈80°. Correlation analysis of structural parameters showed that weak I···O XBs in perfluoroiodobenzene-PyNO complexes affect the C─I bond via n(O)→σ*(C─I) donation less than the N─I bond via n(O)→σ*(N─I) donation in very strong I···O XBs of N-iodoimide-PyNO complexes. This implies that PyNOs' oxygen self-tunes its XB acceptor property, dependent on the XB donor σ-hole strength affecting the bonding denticity, geometry, and interaction energies. ; peerReviewed |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
application/pdf; fulltext |
| اللغة: |
English |
| تدمد: |
2198-3844 |
| Relation: |
Advanced Science; Early online; 332023; 351121; 338733; Research Council of Finland; Suomen Akatemia; Rautiainen, J. M., Valkonen, A., Lundell, J., Rissanen, K., & Puttreddy, R. (2024). The Geometry and Nature of C─I···O─N Interactions in Perfluoroiodobenzene‐Pyridine N ‐oxide Halogen‐Bonded Complexes. Advanced Science , Early online . https://doi.org/10.1002/advs.202403945; CONVID_220714425 |
| الاتاحة: |
http://urn.fi/URN:NBN:fi:jyu-202406204833 |
| Rights: |
CC BY 4.0 ; © 2024 the Authors ; openAccess ; https://creativecommons.org/licenses/by/4.0/ |
| رقم الانضمام: |
edsbas.57515804 |
| قاعدة البيانات: |
BASE |
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