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International Letters of Chemistry, Physics and Astronomy
ILCPA 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:
September 2015

P.X. Baliza, S.L.C. Ferreira, L.S.G. Teixeira, Talanta, 79 (2009) 2.

S.A. Ong, K. Uchiyama, D. Inadama, Y. Ishida, K. Yamagiwa, Bioresource Technol, 101 (2010) 9049.

L. Pereira, R. Pereira, M.F.R. Pereira, F.P. van der Zee, F.J. Cervantes, M.M. Alves, J. Hazard. Mater, 183 (2010) 931.

B. Neumann, Dyes Pigments 52 (2002) 47.

H. Zollinger, Color chemistry, syntheses, properties and application of organic dyes and pigments. 2nd ed. Weinheim: VCH; (1991).

P. Gregory. In: K. Hunger, editor. Industrial dyes: chemistry, properties and applications, Weinheim: Wiley-VCH, (2002) pp.543-85.

R.J.H. Clark, R.E. Hester, Advances in materials science spectroscopy. New York: John Wiley & Sons, (1991).

(a) E. Karapinar, I. Aksu, J. Textiles. Engineer (2013) 20: 17e24; (b) J. Koh, A.J. Greaves, Dyes Pigm (2001) 50: 117e26.

(a) KR. Raghavendra, AK. Kumar, Int. J. Pharmaceut. Chem. Biol Sci, (2013) 5: 1756e60; (b) R. Vijayaraghavan, N. Vedaraman, M. Surianarayanan, DR. MacFarlane, Talanta, (2006) 69 (5): 1059e62.

S. Machida, M. Araki, K. Matsuo, J. App. Poly. Sci, (1968) 12 (2): 325e32.

GE. Nunes, AL. Sehnem, IH. Bechtold, Liquid Crystals, (2012) 39: 205e10.

K. Nejati, Z. Rezvani, M. Seyedahmadian, Dyes Pigm, (2009) 83: 304e11.

M.J. Frisch et al, Gaussian Inc., Wallingford, CT, (2004).

Schlegel, H.B., Optimization of equilibrium geometries and transition structures, J. Comput. Chem. 3 (1982) 214-218.

M.H. Jamróz et al., J. Mol. Struct, 787 (2006) 172-183.

D. Michalska, Raint Program, Wroclaw University of Technology, (2003).

D. Michalska, R. Wysokinski, Chem. Phys. Lett. 403 (2005) 211-217.

Mohammed Bakir, Gabriel R. Harewood, Alvin Holder, Ishmael Hassan, Tara P. Dasgupta, Paul Maragh and Marvadeen Singh-Wilmot, Acta Cryst E61 (2005) o1611-o1613.

(a) L. Radom, J.A. Pople, J. Am. Chem. Soc., 92 (1970) 4786; (b) J.A. Pople, A.P. Scolt, M.W. Wong, L. Radom, Instrum. J. Chem., 33 (1993) 345.

D. Michalska, D.C. Bienko, A.J. Abkowicz-Bienko, Z. Latajka, J. Phys. Chem., 100 (1996) 17786.

G. Varasanyi, Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, vol. 1-2, Adam Hilger, (1974).

R.A. Nuquist, Spectrochim. Acta., 19 (1963) 1655.

H.A. Dabbagh et al., Spectrochim. Acta A., 69 (2008) 449-459.

K. Rastogi, M.A. Palafox, R.P. Tanwar, L. Mittal, Spectrochim. Acta (2002) (1989).

M. Silverstein, G. Clayton Basseler, C. Morill, Spectrometric Identification of Organic Compounds, Wiley, New York, (1981).

M. Snehalatha, C. Ravikumar, I. Hubert Joe, N. Sekar, V.S. Jayakumar, Spectrochim. Acta Part A, 72 (2009) 654.

L.J. Bellamy, The infrared spectra of complex molecules, Chapman and Hall, London, 1980].

P. Vandenabeele, L. Moens, H.G.M. Edwards, R. Dams, J. Raman Spectrosc. 31 (2000) 509.

P.J. Trotter, Appl. Spectrosc. 31 (1977) 30.

C. Ravikumar, Chem. Phy. Letters, 460 (2008) 532-558].

D.A. Kleinman, Phys. Rev, 126 (1962) (1977).

(a) W.Y. Chiang, J. Laane, J. Chem. Phys, 100 (1994).

E. Scrocco, J. Tomasi, Adv. Quantum Chem, 11 (1979) 115.

F.J. Luque, J.M. Lopez, M. Orozco, Theor. Chem. Acc, 103 (2000) 343.

R.S. Mulliken, J. Chem. Phys, 23 (1955) 1833.

D. Sajan, L. Josepha, N. Vijayan, M. Karabacak, Spectrochim. Acta A, 81 (2011) 85-98.

R. Zhang, B. Dub, G. Sun, and Y. Sun, Spectrochim. Acta A, 75 (2011) 1115-1124.

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