127115 20241125101155.0 doi 10.1021/acs.cgd.3c00347 sideral 134511 ART-2023-134511 eng Keshtkar, N. Stabilizing s-hole dimethyl interactions 2023 Access copy available to the general public Unrestricted 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. info:eu-repo/grantAgreement/ES/DGA/E07-20R info:eu-repo/grantAgreement/ES/MCINN/PID2019-109119GA-I00 info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853 info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 3.2 2023 CRYSTALLOGRAPHY 5 / 33 = 0.152 2023 Q1 T1 CHEMISTRY, MULTIDISCIPLINARY 97 / 231 = 0.42 2023 Q2 T2 MATERIALS SCIENCE, MULTIDISCIPLINARY 201 / 439 = 0.458 2023 Q2 T2 0.649 2023 Chemistry (miscellaneous) 2023 Q2 Materials Science (miscellaneous) 2023 Q2 Condensed Matter Physics 2023 Q2 6.3 2023 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Loveday, O. Polo, V. Universidad de Zaragoza (orcid)0000-0001-5823-7965 Echeverría, J. Universidad de Zaragoza 2010 760 Universidad de Zaragoza Dpto. Química Inorgánica Área Química Inorgánica 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 23, 7 (2023), 5112-5116 Cryst. growth des. CRYSTAL GROWTH & DESIGN 1528-7483 2637712 http://zaguan.unizar.es/record/127115/files/texto_completo.pdf Versión publicada 2784620 http://zaguan.unizar.es/record/127115/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:127115 articulos driver 2024-11-22-12:08:41 ARTICLE