Molecular Orbital Study of Flouroaryl Substituted Amino-Borane Dimers: Geometry, Energetics and Reactivity

Abstract

The electronic properties in terms of HOMO-LUMO energy, electronegativity, hardness and electrophilicity index have been calculated and discussed in the framework of Unrestricted Hartee-Fock (UHF), semi-emperical parametric method (PM3) for six fluoro-substituted aminoborane dimers, viz. [Me2B-μ-N(H)ArF]2 (Ar: 4-C6H4F (1), 2-C6H5F (2); 3,5-C6H3F2 (3); 2,3,4,5-C6HF4 (4); 2,3,5,6-C6HF4 (5) and C6F5 (6)). The calculated parameters mentioned above have been compared with the available experimental and other theoretical estimates. The results are in excellent agreement with the reported estimates. The geometrical parameters calculated are also in good agreement with available experimental and theoretical values. The chemical reactivity is also discussed in terms of electrophilicity index (ω) values.