Structural and Energetic Properties of Haloacetonitrile - GeF₄ Complexes.

ABSTRACT: The 1:1 and 2:1 complexes of FCH₂CN and ClCH₂CN with GeF₄ have been investigated by M06/aug-cc-pVTZ calculations, low-temperature, thin-film IR spectroscopy, and an x-ray structure has been obtained for (FCH₂CN)₂-GeF₄. Theoretical structures and binding energies for FCH₂CN-GeF₄ and ClCH₂CN-GeF₄ demonstrate that halogen substitution significantly weakens the Ge-N dative bonds. The Ge-N distances for the F-and Cl-complexes (2.447 and 2.407 Å, respectively) are about 0.2 Å longer than in CH₃CN-GeF₄, and the binding energies (6.5 and 6.9 kcal/mol) are 2 to 3 kcal/mol less. Furthermore, the Ge-N potential curves are flatter for the halogenated complexes, exhibit a

SUBMITTER: Waller AW 

PROVIDER: S-EPMC8279132 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature