Abstract
The 2-hydroxy-5-(Phenyldiazenyl)benzaldehyde oxime (PDBO) was synthesized and characterized. The spectral investigations such as FT-IR, FT-Raman and UV-Vis spectra were recorded. The bond parameter values were calculated at DFT/B3LYP/6- 311++G(d,p) level of theory. The observed spectral results were compared with the computed wavenumber. The complete vibrational assignments of wavenumbers were made on the basis of TED. The first order hyperpolarizability, intra-molecular charge transfer and band gap energy were studied using B3LYP/6-311++G(d,p) calculation. The electronic transition was studied using UV-Vis spectrum and the observed values were compared with the theoretical values. The MEP, Mulliken charges and thermodynamic parameters of the title molecule was also analyzed using the same level of basis set.
Highlights
The Azo compounds are most versatile molecule and it has received much attention in research in the view of both fundamental and its applications [1,2]
Azo compounds are known to be involved in a number of biological reactions such as inhibition of DNA, RNA, and protein synthesis, carcinogenesis, and biological activity against bacteria and fungi [6,7]
The bond lengths of C3-N12 and C14-N13 are differ by 0.002 Å, which is due to the energy transfer takes place during π(N12=N13) to π*(C2-C3/C14-C15) transitions are differ by E(2) value: 0.01 kj/mol (Table 4)
Summary
The Azo compounds are most versatile molecule and it has received much attention in research in the view of both fundamental and its applications [1,2]. The azo compounds are very attractive from theoretical and practical viewpoints and have been of particular interest [9,10,11] It is described by the intra-molecular charge transfer between the phenol and oxime groups in ground or excited state [12]. Aromatic and heteroaromatic azo compounds constitute the largest and the most diverse group of synthetic dyes with application as textile colorants but in many other industrial fields for coloring different substrates, biological-medical studies, in the field of non-linear optics and optical data storage [13,14,15]. The entire calculations were performed at DFT/B3LYP/6311++G(d,p) level of basis set using Gaussian 03W [20] program package, invoking gradient geometry optimization [20,21]. Where Ii is the Raman intensity, RAi is the Raman scattering activities, νi is the wavenumber of the normal modes and ν0 denotes the wavenumber of the excitation laser [24]
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