Structural and Vibrational Spectroscopy Investigation of the 5-[(diphenyl) amino] Isophthalic Acid Molecule
Küçük Resim Yok
Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Inst Physics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE) -- APR 04-07, 2014 -- Athens, GREECE
Anahtar Kelimeler
5-[(diphenyl) amino] isophthalic acid (DPIFA), DFT, FT-IR, FT-Raman, dispersive Raman, UV, HOMO-LUMO
Kaynak
International Conference of Computational Methods in Sciences and Engineering 2014 (Iccmse 2014)
WoS Q Değeri
N/A
Scopus Q Değeri
Cilt
1618
