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Journal of Spectroscopy and Dynamics 2013, 3: 12
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Research Article
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Vibrational spectroscopic studies (FT-IR, FT-Raman), SERS, first hyperpolarizability and ab initio calculations of (E)-3-phenyl-1-(thiophene-2-Yl)prop-2-en-1-one
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S. H. Rosline Sebastiana,b, Y. Shyma Maryc, K. Viswanathanb, Hema Tresa Varghesec, C. Yohannan Panickerd
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a Christujyothi Public School, Jyothivalley, Rajakkad, Idukki, Kerala, India
b Department of Physics, Karpagam University, Eachanari, Coimbatore, Tamil Nadu, India
c Department of Physics, Fatima Mata National College, Kollam, Kerala, India
d Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
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Abstract |
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The FT-IR and FT-Raman spectra of (E)-3-phenyl-1-(thiophene-2-Yl)prop-2-en-1-one were recorded and analyzed. The surface enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The molecular geometry and wavenumbers were calculated theoretically using Gaussian09 software package. The observed wavenumbers were found to be in agreement with calculated values. Optimized geometrical parameters of the title compound are in agreement with the reported values. From a comparison of SERS and normal Raman spectra, it can be deduced that the title compound has a tilted orientation with respect to the metal surface. The predicted infrared intensities, Raman activities and first hyperpolarizability values are reported.
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Keywords |
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SERS; Thiophene; Hyperpolarizability; HF calculations
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