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  Physics Express 2012, 2: 23
  Research Article
FT-IR and computational study of 6-chloro-N-(2-methoxyphenyl)pyrazine-2-carboxamide
  Hema Tresa Varghesea, C. Yohannan Panickerb,c  
a Department of Physics, Fatima Mata National College, Kollam, Kerala, India
b Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
c Research Centre, Department of Physics, Mar Ivanios College, Nalanchira, Trivandrum, Kerala, India

  The infrared spectrum of 6-chloro-N-(2-methoxyphenyl)pyrazine-2-carboxamide was recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of Gaussian03 package of programme using the HF, B3PW91 and B3LYP levels of theory. The data obtained from vibrational wavenumber calculations were used to assign vibrational band obtained in IR spectroscopy of the studied molecule. The first hyperpolarizability and infrared intensities are reported. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non linear optics. The geometrical parameters of the title compound are in agreement with the values of similar derivatives. The changes in the C-N bond lengths suggest an extended p-electron delocalization over the pyrazine ring and carboxamide moiety which is responsible for the nonlinearity of the molecule.
  Carboxamide; IR; DFT; Hyperpolarizability; Pyrazine  

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