000127115 001__ 127115 000127115 005__ 20241125101155.0 000127115 0247_ $$2doi$$a10.1021/acs.cgd.3c00347 000127115 0248_ $$2sideral$$a134511 000127115 037__ $$aART-2023-134511 000127115 041__ $$aeng 000127115 100__ $$aKeshtkar, N. 000127115 245__ $$aStabilizing s-hole dimethyl interactions 000127115 260__ $$c2023 000127115 5060_ $$aAccess copy available to the general public$$fUnrestricted 000127115 5203_ $$aMethyl 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. 000127115 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E07-20R$$9info:eu-repo/grantAgreement/ES/MCINN/PID2019-109119GA-I00$$9info:eu-repo/grantAgreement/ES/MICINN/RYC-2017-22853 000127115 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/ 000127115 590__ $$a3.2$$b2023 000127115 592__ $$a0.649$$b2023 000127115 591__ $$aCRYSTALLOGRAPHY$$b5 / 33 = 0.152$$c2023$$dQ1$$eT1 000127115 593__ $$aChemistry (miscellaneous)$$c2023$$dQ2 000127115 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b97 / 231 = 0.42$$c2023$$dQ2$$eT2 000127115 593__ $$aMaterials Science (miscellaneous)$$c2023$$dQ2 000127115 591__ $$aMATERIALS SCIENCE, MULTIDISCIPLINARY$$b201 / 439 = 0.458$$c2023$$dQ2$$eT2 000127115 593__ $$aCondensed Matter Physics$$c2023$$dQ2 000127115 594__ $$a6.3$$b2023 000127115 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000127115 700__ $$aLoveday, O. 000127115 700__ $$0(orcid)0000-0001-5823-7965$$aPolo, V.$$uUniversidad de Zaragoza 000127115 700__ $$aEcheverría, J.$$uUniversidad de Zaragoza 000127115 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica 000127115 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física 000127115 773__ $$g23, 7 (2023), 5112-5116$$pCryst. growth des.$$tCRYSTAL GROWTH & DESIGN$$x1528-7483 000127115 8564_ $$s2637712$$uhttps://zaguan.unizar.es/record/127115/files/texto_completo.pdf$$yVersión publicada 000127115 8564_ $$s2784620$$uhttps://zaguan.unizar.es/record/127115/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000127115 909CO $$ooai:zaguan.unizar.es:127115$$particulos$$pdriver 000127115 951__ $$a2024-11-22-12:08:41 000127115 980__ $$aARTICLE