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Journal of Spectroscopy and Dynamics 2013, 3: 11
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Research Article
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Vibrational spectra, first order hyperpolarizability and NBO analysis of m-(p-methoxyphenoxy)benzaldehyde
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Y. Shyma Marya,b, Y. Sheena Maryb, P. J. Jojob, Hema Tresa Vargheseb, C. Yohannan Panickerc
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a Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, India
b Department of Physics, Fatima Mata National College, Kollam, Kerala, India
c Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
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Abstract |
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The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of m-(p-methoxyphenoxy) benzaldehyde have been investigated experimentally and theoretically using Gaussing09 software package. Potential energy distribution of the normal modes of vibration was done using GAR2PED program. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability is compared with the reported values of standard NLO materials and is an attractive object for future studies of nonlinear optics.
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Keywords |
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Benzaldehyde; FTIR; FT-Raman; DFT; Hyperpolarizbility
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