Adipik Asit Üzerine Ab İnitio Hesaplamaları

Authors : Mustafa ÇETİN, Yusuf ATALAY, Davut AVCI

Pages : 357-362

Doi:10.16984/saufbed.82854

View : 27 | Download : 14

Publication Date : 2013-06-01

Article Type : Research Paper

Abstract :Geometric optimization, vibrational spectra and GIAO insert ignore into journalissuearticles values(gauge including atomic orbital); 13C NMR, 1H NMR chemical shift calculations were carried out by using Hartree-Fock insert ignore into journalissuearticles values(HF); method and density functional method insert ignore into journalissuearticles values(B3LYP); with the 6-31Ginsert ignore into journalissuearticles values(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
Keywords : DFT, HF, 13C NMR ve 1H NMR spektrumlar, IR spektrumlar, GIAO