Structural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid molecule

The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretic...

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Bibliographic Details
Main Authors: Kurt, M, Babur, Şaş E, Can, M, Okur, S, İcli, S, Demic, S
Format: Conference Proceeding
Language:English
Subjects:
Energy distribution
Mathematical analysis
Molecular orbitals
Molecular structure
Potential energy
Raman spectra
Solid phases
Spectrum analysis
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Summary:The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After optimizing the geometry of the molecule, vibration wavenumbers and fundamental vibrations wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4897708