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Global Journal of Analytical Chemistry 2012, 3: 15
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Research Article
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Free Article
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FT-IR, FT-Raman and computational study of N-(2-pyridylmethylene)-cyclohexyl amine N-oxide
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Sheena Mary Ya, Shyma Mary Ya, Hema Tresa Varghesea, C.Yohannan Panickerb,c, Kiran Pradhand, Ashis Kumar Nandad, T.K.Manojkumare
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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,
Thiruvananthapuram, Kerala, India
d Department of Chemistry, North Bengal University, Raja Rammohunpur,
Siliguri, 734013, West Bengal, India
eIndian Institute of Information Technology and Management-Kerala,
Technopark, Thiruvananthapuram, Kerala, India
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Abstract |
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N-cyclohexyl-a-pyridyl nitrone (N-cyclohexyl-C-(2-pyridyl) nitrone / N-(2-pyridylmethylene)-cyclohexyl amine N-oxide) was synthesized via a solvent free procedure. FT-IR and FT-Raman spectra of N-(2-pyridylmethylene)-cyclohexyl amine N-oxide were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G* and B3LYP/6-31G* basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectroscopies of the studied molecule. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters (DFT) are in agreement with the parameters of similar derivatives. NBO analysis has been performed on the molecule at the B3LYP level in order to elucidate the intramolecular, rehybridization and delocalization of electron density within the molecule. The major stabilization are due to the delocalization of electrons within pyridine ring and also with N-O bond. The lone pair on oxygen donates its electron to N18-C29 and C6-N18 bonds. Natural charges indicate that for N-O, there is a significant negative charge on the oxygen atom.
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Keywords |
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FT-IR; FT-Raman; DFT; NBO; Nitrone
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