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Hydrogen-bonded complexes of acetylene (C2H2) and the benzonitrile (C6H5CN) have been investigated using matrix isolation infrared spectroscopy and DFT computations. The structure of the complexes and the energies were computed at B3LYP and B3LYP+D3 levels of theory using 6–311++G (d, p) and aug-cc-pVDZ basis sets. DFT computations indicated two minima corresponding to the C-H⋯N (global) and C-H⋯π...
As a result of hydrogen bonding in CHF3-H2O complex, ab initio computations exhibited a blue shift in the C-H stretching region of CHF3 sub-molecule. In this work, we have investigated whether the blue-shifting in CHF3-H2O complex can be experimentally discerned using matrix isolation infrared spectroscopy. The 1:1 CHF3-H2O complex was therefore trapped and studied in argon and neon matrices. Experimentally...
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