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Please use this identifier to cite or link to this item: http://dyuthi.cusat.ac.in/purl/4002

Title: Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone
Authors: Prathapachandra Kurup, M R
Sheena Mary, Y
Raju, K
Yohannan Panicker, C
Neema, Ani Mangalam
Hema, Tresa Varghese
Sheeja, S R
Keywords: FT-IR
DFT
Hydrazone
Hyperpolarizability
Issue Date: 16-Mar-2010
Publisher: Elsevier
Abstract: FT-IR spectrum of quinoline-2-carbaldehyde benzoyl hydrazone (HQb H2O) was recorded and analyzed. The synthesis and crystal structure data are also described. The vibrational wavenumbers were examined theoretically using the Gaussian03 package of programs using HF/6-31G(d) and B3LYP/6-31G(d) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in infrared spectroscopy 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 of the title compound obtained from XRD studies are in agreement with the calculated values. The changes in the CAN bond lengths suggest an extended p-electron delocalization over quinoline and hydrazone moieties which is responsible for the non-linearity of the molecule
Description: Journal of Molecular Structure 973 (2010) 36–46 http://dx.doi.org/10.1016/j.molstruc.2010.03.016
URI: http://dyuthi.cusat.ac.in/purl/4002
Appears in Collections:Dr. M.R.Prathapachandra Kurup

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