Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules.
A series of penta- and heteropentadienyl [CH2CHCHCHXBe]+, (X = CH2, O, NH, S) complexes has been theoretically studied. All calculated complexes show beryllium atoms with two, three, and five coordination numbers. The density functional theory (DFT) was used to determine the electron and structural behavior of those beryllium complexes. The nature of the ligands plays an important role in the form of binding to the beryllium atom. Beryllium structures 1-4 are able to coordinate only one hydrogen molecule. A molecular orbital analysis for all complexes was performed in order to know more about the nature of their bonding scheme.
Centro de Investigación en Materiales Avanzados, S.C. Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, Apodaca, NL, 66628, Mexico.
Sharity
S
Morales-Meza
División de Ciencias, Departamento de Ingenierías, Universidad de Guadalajara, CUTonalá, Av. Nuevo Periférico No. 555 Ejido San José Tatepozco, C.P. 48525, Tonalá, Jalisco, Mexico.
Nancy
N
Pérez-Peralta
Sustentabilidad de los Recursos Naturales y Energía, Centro de Investigación y de Estudios Avanzados del IPN, Unidad Saltillo, Av. Industria Metalúrgica No. 1062, Parque Industrial, 25900, Ramos Arizpe, Coahuila, Mexico.
M Esther
ME
Sanchez-Castro
Centro de Investigación en Materiales Avanzados, S.C. Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, Apodaca, NL, 66628, Mexico. mario.sanchez@cimav.edu.mx.
Mario
M
Sanchez
Beryllium structures; DFT study; Hydrogen molecule; Penta- and heteropetadienyl ligands
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