- Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Vol: 17 Issue: 3
- Adipik Asit Üzerine Ab İnitio Hesaplamaları
Adipik Asit Üzerine Ab İnitio Hesaplamaları
Authors : Mustafa ÇETİN, Yusuf ATALAY, Davut AVCI
Pages : 357-362
Doi:10.16984/saufbed.82854
View : 18 | Download : 4
Publication Date : 2013-06-01
Article Type : Other
Abstract :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 dataKeywords : DFT, HF, 13C NMR ve 1H NMR spektrumlar, IR spektrumlar, GIAO