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https://www.selleckchem.com/products/mrt67307.html The vibrational frequency shift in the C=O stretch mode of 2-thiophenecarboxaldehyde (2TC) in the condensed phase is still not fully understood. In this paper, the vibrational spectra of 2TC were investigated using the FT-Raman, FT-IR and resonance Raman spectroscopies in conjunction with the density functional theory calculation. The pure compound (in the neat liquid) exhibits three vibrational bands 1658, 1672 and 1687 cm-1 in the νC=O spectral region. It differs from the band pair 1672 and 1682 cm-1 for 2-cyclohexene-1-one (CHO) and the single band 1700 cm-1 for benzaldehyde. The relative intensities of observed bands vary with the polarity of aprotic solvents and the compound's concentration. In a diluted solution, the strongest band in the resonance Raman spectra of 2TC appears the C=O stretch mode at 1690 cm-1 in cyclohexane and 1674/1675 cm-1 in acetonitrile. The imparting factors that shift the C=O stretch mode frequency in the neat liquid and solvents with different polarities were examined. The spectral sources of the vibrational bands at 1658 and 1672 cm-1 in the neat liquid and a dilute solution were determined, and the resonance Raman spectra were assigned. It is concluded that tetramers and monomer are the major sources of the bands at 1658 and 1672 cm-1 in the neat liquid, respectively, while the monomer is the main source of the bands at 1674/1675 cm-1 in acetonitrile and the band at 1690 cm-1 in cyclohexane with a dilute concentration. The band's source at 1662/1663 cm-1 in acetonitrile (a dilute concentration) can be either the dimers or 2TC-CH3CN clusters. The C=O bond's electronic charge density is the main factor that shifts the vibrational frequency of the C=O stretch mode of 2TC monomer when an aprotic solvent is used. The larger the polarity of an aprotic solvent, the more negative the electronic charge-density of the C=O bond for the monomer, the lower the frequency of the C=O stretch mode.F

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