C–H⋯O hydrogen bond in chloroform–Triformylmethane (cas 18655-47-5) complex: Blue-shifted or red-shifted?

Add time:09/25/2019    Source:sciencedirect.com

B3LYP/6-311+G** level of theory is used to investigate the C–H⋯O hydrogen bond formed by chloroform and two conformers of triformylmethane (TFM), i.e. cis-TFM (concerned with C1 configuration) and trans-TFM (concerned with C2 and C3 configurations). Polarized continuum model (PCM) is used to study the solvent (chloroform) effect on this hydrogen bond. The C3 configuration is more stable than the C1 configuration whether the absolute energy or the stabilization energy is concerned. For the C1 and C2 configurations this hydrogen bond is of blue-shifted type both in gas phase and in chloroform solution. For the C3 configuration this hydrogen bond is of red-shifted type in gas phase but turns into blue-shifted type in chloroform solution instead. It's inappropriate to simply designate this hydrogen bond as blue-shifted type or red-shifted type.

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