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Synthesis, Experimental and Theoretical Studies by DFT on Molecular, Electronic, IR, NMR Analysis of 3-[(4-Methylbenzylidene)amino]phenol
Corresponding Author(s) : V. Jayamani
Asian Journal of Chemistry,
Vol. 25 No. 4 (2013): Vol 25 Issue 4
Abstract
Synthesis and structural characterization by physical constants, IR, NMR and UV study of 3-[(4-methylbenzylidene)amino]phenol (4MBAP) was carried out. In order to present a full description, DFT calculations were carried out using B3LYP/6-31G(d,p) to obtain geometry, vibrational frequency and NMR data. The theoretical electronic spectra have been calculated by using CIS method. NBO analysis of 3-[(4-methylbenzylidene)amino]phenol was carried out. The observed and theoretical IR data of 3-[(4-methylbenzylidene)amino]phenol are compared. The FT-IR spectrum of the title compound was recorded in solid phase.
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References
H. Schiff, Ann Chem., 13, 18 (1864).
F. Shemirani, A.A. Mirroshandel, M. Salavati-Niasari and R.R. Kozani, J. Anal. Chem., 59, 228 (2004).
V.K. Gupta, A.K. Singh and B. Gupta, Anal. Chim. Acta, 575, 198 (2006).
A. Nishinaga, T. Yama da, H. Fujisawa and K. Ishizaki, J. Mol. Catal., 48, 249 (1988).
D.N. Dhar and C.L. Traploo, J. Sci. Ind. Res., 41, 501 (1982).
L. Hadjipavlu, J. Dimitra, Geronikaki and A. Athina, Drug Des. Discov., 15, 199 (1998).
B. De and G.V.S. Ramasarma, Indian Drugs, 36, 583 (1999).
X. Luo, J. Zhao, Y. Ling and Z. Liu, Chem. Abstr., 138, 247927 (2003).
Y. Gaowen, X. Xiaping, T. Huan and Z. Chenxue, Chem. Abstr., 123, 101089 (1995).
E.B. Wilson Jr., J.C. Decius and P.C. Cross, Molecular Vibrations, McGraw Hill, New York (1955).
S.J. Cyrin, Molecular Vibrations and Mean Square Amplitudes, Elseveir, Amsterdam (1968).
L.A. Gribov and M.J. Orille Thomas, Theory and Methods of Calculations of Molecular Spectroscopy, Wiley (1988).
P. Pulay, G. Forgarasi, X. Zhou and P.W. Taylor, Vib. Spectrosc., 1, 159 (1990).
H.A. Kramers and W. Heisenburg, Z. Phys., 31, 681 (1925).
J.M.L. Martin and C.V. Alsenoy, J. Phys. Chem., 100, 15538 (1996).
P.B. Nagabalasubramanian, S. Periandy, S. Mohan and M. Govindarajan, Spectrochim. Acta A, 73, 277 (2009).
V. Krishnakumar, N. Surumbarkuzhali and S. Muthunatesan, Spectrochim. Acta A, 71, 1810 (2009).