FT-IR Spectroscopic Studies and Gaussian 03 Calculations of 2, 2′-Ethylenebis(nitrilomethylidene)diphenol
1Department of Chemistry, Science and Research Branch, Islamic Azad University, P.O. Box 19395-1775, Tehran, Iran.
2Peptide Chemistry Research Center, K. N. Toosi University of Technology, P. O. Box 15875-4416, Tehran, Iran.
Corresponding Author E-mail: balalaie@kntu.ac.ir
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The vibrational wavenumbers and corresponding vibrational assignments of 2,2'-Ethylene bis(nitrilomethylidene) diphenol are examined theoretically using the Gaussian03 set of quantum chemistry codes. Comparison of the observed IR spectra with the calculated results by Hartree-Fock and B3lyp method is found in agreement with the experimental data. Theoretical infrared and Raman intensities are reported. The atomic orbital compositions of the frontier molecular orbital for SalenH2 molecule is shown by the following figure.
KEYWORDS:Schiff base; IR; Raman; Gaussian 03; Vibration; Strength; Bending
