Association of frustrated phosphine-borane pairs in toluene : Molecular dynamics study

The MD simulations have been performed using the OPLS force-field [1]. The toluene and phosphine molecules have been treated as fully rigid bodies, whereas the borane molecule has been also parametrized for pyramidalization and aryl torsions. The functional form of the force-field consists of harmonic terms for bond stretching and angle bending, Fourier… CONTINUE READING