Density functional theoretical (DFT) calculations using the 6-311+G* basis set were carried out to study the vibrational spectrum of E-1,2-bis(3-methoxy-2-thienyl)ethene in the solid state. Based on the calculated frequencies, infrared intensities and potential energy distributions (PED), the experimental IR and Raman spectra of the solid phase were assigned.
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| http://dx.doi.org/10.1016/s1386-1425(03)00102-1 | DOI Listing |
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