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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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Abstract:

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.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 60)
Pages:
168-181
Citation:
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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