RT Journal Article T1 Tetrahedraphene: A Csp3‐centered 3D Molecular Nanographene Showing Aggregation‐Induced Emission A1 Oró, Arturo A1 Romeo‐Gella, Fernando A1 Perles Hernáez, Josefina A1 Fernández García, Jesús Manuel A1 Corral, Inés A1 Martín León, Nazario AB The bottom-up synthesis of 3D tetrakis(hexa-peri-hexabenzocoronenyl)methane, “tetrahedraphene”, is reported. This molecular nanographene constituted by four hexa-peri-hexabenzocoronene (HBC) units attached to a central sp3 carbon atom, shows a highly symmetric arrangement of the HBC units disposed in the apex of a tetrahedron. The X-ray crystal structure reveals a tetrahedral symmetry of the molecule and the packing in the crystal is achieved mostly by CH⋅⋅⋅π interactions since the interstitial solvent molecules prevent the π⋅⋅⋅π interactions. In solution, tetrahedraphene shows the same electrochemical and photophysical properties as the hexa-tBu-substituted HBC (tBu-HBC) molecule. However, upon water addition, it undergoes a fluorescence change in solution and in the precipitated solid, showing an aggregation induced emission (AIE) process, probably derived from the restriction in the rotation and/or vibration of the HBCs. Time-Dependent Density Functional Theory (TDDFT) calculations reveal that upon aggregation, the high energy region of the emission band decreases in intensity, whereas the intensity of the red edge emission signal increases and presents a smoother decay, compared to the non-aggregated molecule. All in all, the excellent correlation between our simulations and the experimental findings allows explaining the colour change observed in the different solutions upon increasing the water fraction. PB WILEY Online Library SN 1433-7851 SN 1521-3773 YR 2023 FD 2023-10-31 LK https://hdl.handle.net/20.500.14352/105704 UL https://hdl.handle.net/20.500.14352/105704 LA eng NO A. Oró, F. Romeo-Gella, J. Perles, J. M. Fernández-García, I. Corral, N. Martín, Angew. Chem. Int. Ed. 2023, 62, e202312314. NO Dedicated to Professor Maurizio Prato on the occasion of his 70th birthday DS Docta Complutense RD 11 abr 2025