An <i>ab initio</i> study of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host

Abstract

The possibility of electron binding to the complex (H3BNH3) was studied at the coupled cluster level of theory with single, double, and noniterative triple excitations. The staggered conformation (minimum), with a dipole moment of 5.3 Debye, binds an electron by 984 cm−1, whereas the eclipsed conformer (saddle point) possesses a larger dipole moment (5.5 Debye) and binds an electron by 1014 cm−1. The neutral parent of the (H3BNH3)− anion involves a dative bond that is responsible for a significant polarization of the neutral species and generates a significant dipole moment.