The infrared study of fluoroform + methyl fluoride mixtures in argon and nitrogen matrices. Evidence of nonlinear blue-shifting complex formation

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5 Scopus citations

Abstract

The FTIR spectra of fluoroform + methyl fluoride mixtures trapped in argon and nitrogen matrices are studied at T~10–30 K. Spectroscopic changes observed in the region of the CH stretching mode of fluoroform are typical for weak blue shifting H – bonds of C–H⋯F type. The degeneracy lifting effect found on E – type bands of fluoroform interacted with methyl fluoride suggests the complex formation of a nonlinear form. The experimental results are confirmed by ab initio calculations of fluoroform + methyl fluoride based on the second order Møller-Plesset theory of perturbations utilizing advanced basis set. Nonlinear complexes are stabilized by the basic C–H⋯F interaction and additionally by van der Waals-type C–D⋯F–C contacts between deuterated methyl fluoride and fluoroform.

Original languageEnglish
Pages (from-to)185-194
Number of pages10
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume203
DOIs
StatePublished - 5 Oct 2018

Scopus subject areas

  • Analytical Chemistry
  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Spectroscopy

Keywords

  • AIM
  • Ab initio calculations
  • Ar and N matrices
  • Blue-shifting H - bond
  • FTIR spectra
  • Fluoroform
  • Methyl fluoride
  • Self-associates
  • HYDROGEN-BONDED COMPLEXES
  • AMMONIA
  • ACETYLENE
  • Blue-shifting H
  • AB-INITIO
  • bond
  • ORIGIN
  • F3CH-CENTER-DOT-CENTER-DOT-CENTER-DOT-FCD3
  • IMPROPER
  • GAS-PHASE
  • Ar and N-2 matrices
  • VIBRATIONAL SPECTROSCOPY
  • LOW-TEMPERATURE MATRICES

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