Ab Inito Calculations on Adipic Acid

Yıl 2013, Cilt: 17 Sayı: 3, 357 - 362, 01.06.2013

Mustafa Çetin Yusuf Atalay Davut Avcı

Öz

Geometric optimization, vibrational spectra and GIAO (gauge including atomic orbital) C NMR, H NMR chemical shift calculations were carried out by using Hartree-Fock (HF) method and density functional method (B3LYP) with the 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of adipic acid, thus providing useful support in the interpretation of experimental NMR data and IR data. Parameters were related to the linear correlation plot of computed data versus experimental C NMR, H NMR chemical shifts values and IR data.

Anahtar Kelimeler

DFT, HF, 13C NMR and 1H NMR spectra, IR spectra, GIAO

Adipik Asit Üzerine Ab İnitio Hesaplamaları

Öz

Geometric optimization, vibrational spectra and GIAO (gauge including atomic orbital) 13C NMR, 1H NMR chemical shift calculations were carried out by using Hartree-Fock (HF) method and density functional method (B3LYP) with the 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of adipic acid, thus providing useful support in the interpretation of experimental NMR data and IR data. Parameters were related to the linear correlation plot of computed data versus experimental 13C NMR, 1H NMR chemical shifts values and IR data

Anahtar Kelimeler

DFT, HF, 13C NMR ve 1H NMR spektrumlar, IR spektrumlar, GIAO

Kaynakça

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