Compare power links S=O and C=O Saccharin in complexes tetraaquabissaccharinato Copper(II) and tetraaquabissaccharinatozinc(II), Using density functional theory(DFT) and Natural bond orbital(NBO)

Subject Areas :

masoud memar ¹ ( Food and Drug Hormozgan University of Medical Sciences, Bandar Abbas, Iran. )

Received: 2017-05-15 Accepted : 2019-01-12 Published : 2018-05-22

Keywords: density functional theory, tetraaquabissaccharinato zinc(II), tetraaquabisSaccharinatocopper(II), saccharin,

Abstract :

Studies for complexes tetraaquabissaccharinatocopper(II) and tetraaquabissaccharinato zinc(II), show the possibility of interaction through oxygen and nitrogen as well as metals there, nitrogen is the most common interaction through. Theoretical calculations show that took place in the gas phase ion saccharin is about 145 kcal/mol more stable of the two complexes. The structure and configuration of these compounds using DFT method at B3LYP/6-311G** is calculated. The two complexes structure and optimized structural parameters obtained with saccharinat ion computational results were compared in the same computational level. NBO calculations were performed for all three compound. NBO results and parameters can be done by comparing concluded one of lone pair of oxygen ligand complexes saccharinat in tetraaquabisSaccharinatocopper(II) and tetraaquabissaccharinato zinc(II), to establish a hydrogen bond with the hydrogen ligands adjacent aqua reduces the bond strength S=O and C=O Saccharin is about. But the oxygen second lone pair ligand saccharinato in complexes contact with the resonance increases the strength of bond strength S=O and C=O saccharin is about.