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International Letters of Chemistry, Physics and Astronomy
Volume 60


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Spectroscopic Investigations of (E)-5-(2-Phenyldiazenyl)-2-Hydroxybenzaldehyde Using DFT Method

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The Spectral Characterization of (E)-5-(2-phenyldiazenyl)-2-hydroxy benzaldehyde (PDHB) were carried out by using FT-IR, FT-Raman and UV-Vis spectroscopic techniques. All the recorded spectral results were compared with calculated results. The optimization has been performed on the title compound using B3LYP/6-311++G(d,p) level of theory. The optimized bond parameters of PDHB molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. In addition of Mulliken atomic charges and thermodynamic properties were also calculated and analyzed.


International Letters of Chemistry, Physics and Astronomy (Volume 60)
S. Bharanidharan et al., "Spectroscopic Investigations of (E)-5-(2-Phenyldiazenyl)-2-Hydroxybenzaldehyde Using DFT Method", International Letters of Chemistry, Physics and Astronomy, Vol. 60, pp. 168-181, 2015
Online since:
Sep 2015

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