Jabeen, Saima, Dines, Trevor J., Leharne, Stephen A., Withnall, Robert and Chowdhry, Babur Z. (2010) A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state. Journal of Raman Spectroscopy, 41 (10). pp. 1306-1317. ISSN 0377-0486 (doi:10.1002/jrs.2573)

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Abstract

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, NH2, CH2 and CH3 vibrations. DFT 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 ~ 1713 and 1779 cm-1, whereas a Raman and IR band at ~ 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.

Item Type:	Article
Additional Information:	[1] Article first published online: 26 Jan 2010. [2] ISSN 0377-0486 (Print), 1097-4555 (Online)
Uncontrolled Keywords:	Raman spectra, FTIR spectra, DFT, rhodanines, normal coordinate analysis
Subjects:	Q Science > QC Physics
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science > School of Science (SCI) Faculty of Education, Health & Human Sciences > School of Human Sciences (HUM)
Related URLs:	Publisher Organisation
Last Modified:	09 Oct 2021 04:46
URI:	http://gala.gre.ac.uk/id/eprint/2064

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