Structure and matrix isolation infrared spectrum of formyl fluoride dimer: blue-shift of the C-H stretching frequency.
Infrared spectroscopy (IR) of formyl fluoride (HCOF) dimer is studied in low-temperature argon and krypton matrixes. New IR absorptions, ca. 17 cm(-1) blue shifted from the monomer C-H stretching fundamental, are assigned to the HCOF dimer. The MP2/6-311++G calculations were utilized to define structures and harmonic frequencies of various HCOF dimers. Among the four optimized structures, the dimer having two C-H...O hydrogen bonds possesses strongest intermolecular bonding. The calculated harmonic frequencies of this dimer structure are shifted from the monomer similarly as observed in the experiment. Thus, we suggest that the experimentally observed blue shifted C-H bands belong to the dimer with two C-H...O hydrogen bonds. This observation includes the HCOF dimer to the class of hydrogen bonded complexes showing blue shift in their vibrational energies.
Ahokas
Jussi M E
JM
Nanoscience Center, Department of Chemistry, University of Jyväskylä, Finland.
Vaskonen
Kari J
KJ
Kunttu
Henrik M
HM
D003198:Computer Simulation; D019281:Dimerization; D005459:Fluorides / Q000737:chemistry*; D005561:Formates / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D013055:Spectrophotometry, Infrared / Q000379:methods
D005561:Formates; D005459:Fluorides