Adipik Asit Üzerine Ab İnitio Hesaplamaları

Amaç & Hipotez: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.

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Temel Bulgular & Veri: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.

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Sonuç & Katkı:Parameters were related to the linear correlation plot of computed data versus experimental 13C NMR, 1H NMR chemical shifts values and IR data

🔬Tür:Modelleme & Sayısal Simülasyon

📍Kapsam:Genişletilmiş Akademik Örneklem

⚙️Değişkenler:DFT · 13C NMR and 1H NMR spectra · IR spectra

Özet

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

Abstract

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

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Bu Makaleye Atıf Yap

Çetin, M., Atalay, Y., Avcı, D. (2013). Adipik Asit Üzerine Ab İnitio Hesaplamaları. Sakarya University Journal of Science, Volume: 17 Issue: 3. https://doi.org/10.16984/saufbed.82854

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