Electron delocalization in defect-containing graphene and its influence on tetrel bond formationстатья
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Дата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
Аннотация:Using the advanced analyses of electron density and fermionic potential, we show how electrondelocalization influences the ability of defect-containing graphene to form tetrel bonds. The Cg atomsof a vacancy defect can produce one nonpolar interaction, alongside a peculiar polar Cg Cg bond. Thelatter stems from the presence of a localized electron pair on a vacancy defect Cg atom and the localdepletion of electron localization on another Cg atom. This interaction is an example of intralayer tetrelbond. In the presence of an absorbed molecule of bisphenol A diglycidyl ether (DGEBA), graphene isable to form incipient tetrel Cg O bonds with an ether group oxygen. In contrast to an epoxy groupoxygen, the disposition of the ether oxygen often causes the orientation of electron-rich p-domains ofgraphene carbon on the weakly expressed electrophilic region of the oxygen. In the case of graphenewith a point Si defect, the Si atom can form quite strong Si C interactions with the DGEBA arylcarbons. In contrast to other noncovalent bonds, this interaction significantly alters the electron(de)localization on the Si atom and in the aryl ring. The reliability of the obtained results is enhanced bythe use of multiple 2D periodic models with defects located at different positions along the DGEBAskeleton.