Synthesis and Raman spectroscopic investigation of a new self-assembly monolayer material 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid for organic light-emitting devices
Küçük Resim Yok
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-Blackwell
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have synthesized 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid (4-[PBA]) and investigated its molecular vibrations by infrared and Raman spectroscopies as well as by calculations based on the density functional theory (DFT) approach. The Fourier transform (FT) Raman, dispersive Raman and FT-IR spectra of 4-[PBA] were recorded in the solid phase. We analyzed the optimized geometric structure and energies of 4-[PBA] in the ground state. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was studied using natural bond orbital analysis. The results show that change in electron density in the sigma* and pi* antibonding orbitals and E-2 energies confirm the occurrence of intramolecular charge transfer within the molecule. Theoretical calculations were performed at the DFT level using the Gaussian 09 program. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compound, which show agreement with the observed spectra. Copyright (C) 2011 John Wiley & Sons, Ltd.
Açıklama
Anahtar Kelimeler
FT-Raman, dispersive Raman, DFT, NBO, 4-[N-phenyl-N-(3-methylphenyl)amino]-benzoic acid
Kaynak
Journal of Raman Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
N/A
Cilt
42
Sayı
8
