The inelastic neutron scattering spectrum of H3B:NH3 and the reproduction of its solid-state features by periodic DFT.
The inelastic neutron scattering (INS) and periodic density functional theory (DFT) vibrational spectra of H3B:NH3 are reported to 1600 cm-1. The H3B:NH3 structural and INS features, specifically the reduced solid-state B:N dative bond length and the altered B:N stretching frequency, are reproduced by the periodic DFT calculations, placing the B:N stretching mode at 800 cm-1, in excellent agreement with experiment relative to previous nonperiodic theoretical treatments of this molecule.
Allis
Damian G
DG
Department of Chemistry, Syracuse University, Syracuse, New York 13244-4100, USA.
Kosmowski
Mark E
ME
Hudson
Bruce S
BS