DOI

Donor-acceptor complexes of silicon halides with ammonia, pyridine, and 2,2′bipyridine SiX4 · nD (X = F, Cl, Br) have been studied at the B3LYP/pVDZ level of theory. Energies of the donor-acceptor bond have been estimated taking into account the reorganization energy of the donor and acceptor fragments and basis set superposition error correction. Despite of the very low (or even negative) dissociation energy of SiX4 · nD into free fragments, the Si-N bonding in all complexes is rather strong (75-220 kJ mol-1). It is the reorganization energy of the acceptor SiX4 (75-280 kJ mol-1) that governs the dissociation energy of the complex. Thus, in contrast to the complexes of group 13 halides, the reorganization effects are crucial for the complexes of group 14 halides, and their neglecting leads to erroneous conclusions about the strength of the donor-acceptor bond in these systems.

Original languageEnglish
Pages (from-to)436-440
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume88
Issue number4
DOIs
StatePublished - 15 Jun 2002

    Research areas

  • Dissociation energy, Donor-acceptor bond energy, Donor-acceptor complexes, Reorganization energy, Silicon halides

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

ID: 5038729