Molina Bertha, Pérez-Manríquez Liliana, Salcedo Roberto
Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico.
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico.
J Mol Model. 2017 May;23(5):171. doi: 10.1007/s00894-017-3346-4. Epub 2017 Apr 27.
The possibility of existence of exohedral organometallic complexes of fullerenes larger than C in which their coordination can have η hapticity was studied from a theoretical point of view. Complexes containing C, C or C cages, as well as cyclopentadienyl (Cp), pentamethyl-cyclopentadienyl (MeCp), benzene rings and hexamethyl-phenyl (MePh) fragments as ligands, were designed and studied. The results show that many of these molecules can be thermodynamically stable and can have electronic interesting behavior.
从理论角度研究了大于C的富勒烯外表面有机金属配合物存在的可能性，其中它们的配位可以具有η键合率。设计并研究了包含C、C或C笼以及作为配体的环戊二烯基（Cp）、五甲基环戊二烯基（MeCp）、苯环和六甲基苯基（MePh）片段的配合物。结果表明，这些分子中的许多在热力学上可以是稳定的，并且可以具有有趣的电子行为。
