A DFT study of substituent effects in corannulene dimers.
作者： Daniela Josa , Jesús Rodríguez Otero , Enrique M. Cabaleiro Lago
DOI: 10.1039/C1CP23021B
关键词: Basis set 、 Strong interaction 、 Substituent 、 Fullerene 、 Computational chemistry 、 Polar effect 、 Interaction energy 、 Corannulene 、 Molecule 、 Chemistry
摘要: Corannulene dimers made up of corannulene monomers with different curvature and substituents were studied using M06-2X, B97D ωB97XD functionals 6-31+G* basis set. molecules substituted five alternating Br, Cl, CH3, C2H or CN units. Geometric results showed that gave rise to small changes in the bowls. So, there was not a clear relationship between bowls on interaction energy generated by addition bowl. Electron withdrawing more positive molecular electrostatic potential (MEP) bowl, which able get strong negative MEP at surface fullerene. Substitution caused largest effect, giving most large −24.64 kcal mol−1, ωB97XD/6-31+G* level. Dispersive effects must be taken into account explain catching ability corannulenes. For unsubstituted dimers, calculations DFT-D methods employing led similar those previously reported SCS-MP2/cc-pVTZ level for (A. Sygula S. Saebo, Int. J. Quant. Chem., 2009, 109, 65). In particular, functional difference only 0.35 regarding MP2 dimers. On other hand, M06-2X general considerable underestimation energies. This worked quite well study trends, but obtain absolute
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