Bazı 1-Sübstitüefenil-3-(P-Metoksikarbonil) Fenil-5-Fenilformazanların Yapısal ve Spektral Özelliklerinin Dft Ve Td-Dft Yöntemleriyle İncelenmesi
Özet
Formazans are toxic. So, the applications of formazans in biochemistry, histology and medicine can only be carried out in vitro. Researchs continue in order to do in vivo applications.The aim of the study is to investigate structural and spectral properties of formazans by using quantum chemical calculations and to find the most appropriate calculation method(s) determining the best agreement between the experimental and calculated values. In this study, the ground state geometries, IR, UV-Vis and NMR spectra of sinthesized 1-substitutedphenyl-3-(p-methoxycarbonyl)phenyl-5-phenylformazans have been investigated by using DFT and TD-DFT. The best agreement between experimental and calculated data has obtained at PBE1PBE/6-311G(2d,2p) level of theory for gas phase and at PCM-PBE1PBE/6-311G(2d,2p)//PBE1PBE/6-311 G(2d,2p) level of theory for solution phase.