A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state

作者：Jabeen Saima; Dines Trevor J^*; Leharne Stephen A; Withnall Robert; Chowdhry Babur Z

来源：Journal of Raman Spectroscopy, 2010, 41(10): 1306-1317.

DOI：10.1002/jrs.2573

• Raman spectra
• FTIR spectra
• DFT
• rhodanines
• normal coordinate analysis

Raman and infrared spectra are reported for rhodanine, 3-aminorhodanine and 3-methylrhodanine in the solid state. Comparisons of the spectra of non-deuterated/deuterated species facilitate discrimination of the bands associated with N-H, NH(2), CH(2) and CH(3) vibrations. OFT calculations of structures and vibrational spectra of isolated gas-phase molecules, at the B3-LYP/cc-pVTZ and B3-PW91/cc-pVTZ level, enable normal coordinate analyses in terms of potential energy distributions for each vibrational normal mode. The cis amide I mode of rhodanine is associated with bands at similar to 1713 and 1779 cm(-1), whereas a Raman and IR band at similar to 1457 cm(-1) is assigned to the amide II mode. The thioamide II and III modes of rhodanine, 3-aminorhodanine and 3-methylrhodanine are observed at 1176 and 1066/1078; 1158 and 1044; 1107 and 984 cm(-1) in the Raman and at 1187 and 1083; 1179 and 1074; 1116 and 983 cm(-1) in the IR spectra, respectively.

• 出版日期2010-10