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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study
Wilmer Esteban Vallejo Narváez1, Cesar Gabriel Vera de la Garza1, Luis Daniel Solís Rodríguez1
1Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, CU, Coyoacán, 04510, Mexico, DF, Mexico.
Abstract:
The stability of 2D all nitrogen clusters containing from 6 to 96 nitrogen atoms, terminated with CF3 groups, has been explored using two computational models: dispersion corrected B3LYP functional and scaled opposite spin Møller-Plesset perturbation theory (SOS-MP2). Single point domain-based local pair natural orbital coupled-cluster theory calculations (DLPNO-CCSD(T)) was used for further energy refinement. All systems were found to be minima, and their stability increases with CF3/N ratio. Larger clusters and anion radicals were not dynamically stable, while some of the cation radicals were found to be minima on potential energy surface. The mechanism of cluster stabilization by CF3 groups is related with interaction of orbitals holding lone electron pairs and antibonding sigma orbitals.
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