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STRUCTURAL, VIBRATIONAL AND ELECTRONIC PROPERTIES OF SOME TETREL-BONDED COMPLEXES OF THE FLUORINATED METHANES METHYL FLUORIDE, DIFLUOROMETHANE AND FLUOROFORM. AN AB INITIO STUDY
  • Thomas Ford,
  • Ponnadurai Ramasami
Thomas Ford
University of KwaZulu-Natal
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Ponnadurai Ramasami
University of Mauritius
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Abstract

A search has been conducted, employing ab initio molecular orbital theory, for potential tetrel-bonded complexes between the fluorinated methanes methyl fluoride, difluoromethane and fluoroform, and the related hydrides ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide and hydrogen chloride. Eleven such complexes have been identified, six containing CH3F and five CH2F2. The complexes are typically less strongly bound than their hydrogen-bonded counterparts, and the interaction energies vary in a consistent way with the periodic trend of the electron donors. The intermolecular separations and changes of the relevant intramolecular bond lengths, the wavenumber shifts of the critical vibrational modes, and the extents of charge transfer for the atoms most closely involved in the interactions correlate, by and large, with the strengths of interaction.
11 Mar 2022Submitted to International Journal of Quantum Chemistry
14 Mar 2022Assigned to Editor
14 Mar 2022Submission Checks Completed
17 Mar 2022Reviewer(s) Assigned