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Synthesis, molecular structure, IR and Raman spectra as well as DFT chemical calculations for alkylamides of thiocyanoacetic acid
Author(s) -
Kucharska E.,
Lorenc J.,
Sa̧siadek W.,
BanOganowska H.,
Talik Z.,
Hanuza J.,
Ma̧czka M.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2381
Subject(s) - raman spectroscopy , hydrogen bond , chemistry , quantum chemical , infrared , molecule , amide , wavenumber , computational chemistry , chemical structure , infrared spectroscopy , fourier transform infrared spectroscopy , hydrogen , quantum chemistry , organic chemistry , physics , supramolecular chemistry , quantum mechanics , optics
This paper reports on room‐temperature infrared (IR) and Raman studies and vibrational characteristics of amide and thiocyano groups of R‐NH‐CO‐CH 2 ‐SCN n ‐alkylamides of thiocyanoacetic acid (R = C 8 H 17 , C 9 H 19 , C 12 H 25 and C 14 H 29 ). 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.