Author/Authors :
humadi, salah aldin jassim university of diyala - college of science - department of chemistry, Iraq , al-jeboori, faliah hassan ali ministry of science and technology - material research directorate, Iraq , hammud, kafa khalaf ministry of science and technology - material research directorate, Iraq , mussa, thaera a. ministry of science and technology - material research directorate, Iraq , alwan, ahmed a. ministry of science and technology - material research directorate, Iraq
Abstract :
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.
Keywords :
Folic Acid , DFT , Copper , Complex , Computational Chemistry.
