Academic Journal
Stabilizing σ-hole dimethyl interactions
| العنوان: | Stabilizing σ-hole dimethyl interactions |
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| المؤلفون: | Keshtkar, Noushin, Loveday, Oliver, Polo, Víctor, Echeverría, Jorge |
| المساهمون: | Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), European Commission, Gobierno de Aragón |
| بيانات النشر: | American Chemical Society |
| سنة النشر: | 2023 |
| المجموعة: | Digital.CSIC (Consejo Superior de Investigaciones Científicas / Spanish National Research Council) |
| الوصف: | Methyl groups bound to electronegative atoms, such as N or O, are recognized to participate in tetrel bonding as Lewis acids. On the other hand, the capability of methyl groups bound to electropositive atoms, such as B or Al, to act as Lewis bases has been recently reported. Herein, we analyze the combination of these two behaviors to establish attractive methyl···methyl interactions. We have explored the Cambridge Structural Database to find experimental examples of these dimethyl-bound systems, finding a significant degree of directionality in the relative disposition of the two methyl groups. Moreover, we have carried out a comprehensive computational analysis at the DFT level of the dimethyl interactions, including the natural bond orbital, energy decomposition analysis, and topological analysis of the electron density (QTAIM and NCI). The dimethyl interaction is characterized as weak yet attractive and based on electrostatics, with a non-negligible contribution from orbital charge transfer and polarization. ; This work was done thanks to project PID2019-109119GA-I00 and grant RYC-2017-22853 funded by MCIN/AEI/10.13039/501100011033 and “ESF Investing in Your Future”. J.E. is grateful to the Gobierno de Aragón-ESF (Research Group E07_20R) for financial support. ; Peer reviewed |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1528-7505 |
| Relation: | #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-109119GA-I00/ES/NUEVAS INTERACCIONES NO COVALENTES Y SU EXPLOTACION A ESCALA NANOSCOPICA/; info:eu-repo/grantAgreement/AEI//RYC-2017-22853; Publisher's version; https://doi.org/10.1021/acs.cgd.3c00347; Sí; Crystal Growth and Design 23(7): 5112-5116 (2023); http://hdl.handle.net/10261/339268 |
| DOI: | 10.1021/acs.cgd.3c00347 |
| الاتاحة: | http://hdl.handle.net/10261/339268 https://doi.org/10.1021/acs.cgd.3c00347 |
| Rights: | open |
| رقم الانضمام: | edsbas.344100F0 |
| قاعدة البيانات: | BASE |
| تدمد: | 15287505 |
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| DOI: | 10.1021/acs.cgd.3c00347 |