Experimental and theoretical FTiR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
Küçük Resim Yok
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTiR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and iR intensities of 1PCA were calculated by DFT method with 6-311G(d, p) basis set. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The calculated 13C and 1H NMR chemical shifts using gauge including atomic orbitals (GiAOs) approach are in good agreement with the observed chemical shifts. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Using TD-DFT method, the electronic transitions have been compared with the experimental wavelengths. The molecular electrostatic potential map was used for prediction of possible hydrogen and oxygen bonding sites 1PCA molecule. © 2013 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
1-Pyrenecarboxylic acid, DFT, Electronic properties, NLO, NMR, Vibrational Spectra, Chemical bonds, Chemical shift, Electronic properties, Molecular oxygen, Molecules, Nuclear magnetic resonance, Quantum chemistry, Raman spectroscopy, Spectrum analysis, Vibrational spectra, Electronic transition, First-order hyperpolarizability, Gauge-including atomic orbitals, Molecular electrostatic potentials, Molecular geometries, NMR chemical shifts, Total energy distributions, UV-vis spectral analysis, Spectroscopic analysis, 1-Pyrenecarboxylic acid, DFT, Electronic properties, NLO, NMR, Vibrational Spectra, Chemical bonds, Chemical shift, Electronic properties, Molecular oxygen, Molecules, Nuclear magnetic resonance, Quantum chemistry, Raman spectroscopy, Spectrum analysis, Vibrational spectra, Electronic transition, First-order hyperpolarizability, Gauge-including atomic orbitals, Molecular electrostatic potentials, Molecular geometries, NMR chemical shifts, Total energy distributions, UV-vis spectral analysis, Spectroscopic analysis
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
114
