An experimental Raman and theoretical DFT study on the self-association of acrylonitrile.

The liquid structure of acrylonitrile (propenenitrile) has been investigated using Raman spectroscopy and density functional theory (DFT) ab initio calculations with the 6-311++G** basis set. Two different and complementary experimental approaches were undertaken: FT-Raman spectra of 13 acrylonitrile solutions in carbon tetrachloride (concentration range=0.25-12.

Vibrational spectroscopic properties of hydrogen bonded acetonitrile studied by DFT.

Vibrational properties (band position, Infrared and Raman intensities) of the acetonitrile C[triple bond]N stretching mode were studied in 27 gas-phase medium intensity (length range: = 1.71-2.05 angstroms; -deltaE range = 13-48 kJ/mol) hydrogen-bonded 1:1 complexes of CH3CN with organic and inorganic acids using density functional theory (DFT) calculations [B3LYP-6-31++G(2d,2p)].

Raman spectroscopic study of hydrogen bonding in benzenesulfonic acid/acrylonitrile solutions.

Solutions of benzenesulfonic acid (BSA) in acrylonitrile in the range 1.02-6.53 mol dm(-3) were studied by FT-Raman spectroscopy.

Raman spectroscopy of benzenesulfonic and 4-toluenesulfonic acids dissolved in dimethylsulfoxide.

Solutions of benzenesulfonic acid (BSA) and 4-toluenesulfonic acid monohydrate (PTSA) in dimethylsulfoxide (DMSO) were studied by FT-Raman spectroscopy in the concentration range 1.0-3.5 mol dm(-3) (BSA) and 1.