Prathapachandra Kurup, M R; Sheena Mary, Y; Raju, K; Yohannan Panicker, C; Neema, Ani Mangalam; Hema, Tresa Varghese; Sheeja, S R(Elsevier, March 16, 2010)
[+]
[-]
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