title: Theoretical study of the novel sandwich compound [Au3Cl3Tr 2]2+.
abstract: A theoretical study of a sandwich compound with a metal monolayer sheet between two aromatic ligands is presented. A full geometry optimization of the [Au(3)Cl(3)Tr(2)](2+) (1) compound, which is a triangular gold(I) monolayer sheet capped by chlorines and bounded to two cycloheptatrienyl (Tr) ligands was carried out using perturbation theory at the MP2 computational level and DFT. Compound (1) is in agreement with the 18-electron rule, the bonding nature in the complex may be interpreted from the donation interaction coming from the Tr rings to the Au array, and from the back-donation from the latter to the former. NICS calculations show a strong aromatic character in the gold monolayer sheet and Tr ligands; calculations done with HOMA, also report the same aromatic behavior on the cycloheptatrienyl fragments giving us an insight on the stability of (1). The Au -Au bond lengths indicate that an intramolecular aurophilic interaction among the Au(I) cations plays an important role in the bonding of the central metal sheet.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, México DF 04510, México. jesus@iim.unam.mx
authors.forename: Jesús
authors.initials: J
authors.lastname: Muñiz
authors.forename: Luis
authors.initials: L
authors.lastname: Enrique Sansores
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
authors.forename: Roberto
authors.initials: R
authors.lastname: Salcedo
mesh_terms: D003508:Cycloheptanes / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D003508:Cycloheptanes; D009942:Organometallic Compounds; D006046:Gold