Synthesis,molecular structure,IR and Raman spectra as well as DFT chemical calculations for alkylamides of thiocyanoacetic acid

This paper reports on room‐temperature infrared (IR) and Raman studies and vibrational characteristics of amide and thiocyano groups of R‐NH‐CO‐CH₂‐SCN n‐alkylamides of thiocyanoacetic acid (R = C₈H₁₇, C₉H₁₉, C₁₂H₂₅ and C₁₄H₂₉). Their molecular structure has been proposed on the basis of optimization process. The experimental wavenumbers have been compared to those obtained from discrete Fourier transform (DFT) quantum chemical calculations performed with the use of B3LYP/6–31G(d,p) approximation. The role of the hydrogen bonds in the stabilization of the structure has been analyzed. It was found that the hydrogen bonding and strong dynamic interactions between the unit cell components are responsible for the deviation of several theoretical wavenumbers from the experimental ones. Copyright © 2009 John Wiley & Sons, Ltd.