Thermodynamics of Zinc(II) Complexes with N′1,N′2-Dihydroxy-N1,N2-dipyridin-2-ylethanediamidediimide in the Gas Phase

Abstract

Ab initio and density functional calculations were used to study the coordination and thermodynamic properties of mononuclear complexes of dimethylglyoxime (H2M), diaminoglyoxime (H2A), and (1Z,2Z)-N′1,N′2-dihydroxy-N1,N2-dipyridin-2-ylethanediamidediimide (H2L) as well as dinuclear complexes of H2L with zinc(II) at B3LYP/6-31G(d), B3LYP/6-31+G(d), and B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d) computational levels. Theoretical calculation shows that unusual O,O-coordination is a stable model for coordination of H2L to zinc(II) in the gas phase.

Synthesis, characterization and thermodynamic studies of complexes of dimethyl, diethyl, and diphenyltin(IV) dichlorides with (2H)-1,4-benzothiazine-2,3-(4H)-dione dioxime

“…In this work we used the ligand (2H)-1,4-benzothiazine-2,3-(4H)-dione dioxime, a potentially N,N′-bidentate ligand [18,19], for preparation of corresponding [R 2 SnCl 2 (H 2 L)] (R = Me, Et, Ph) complexes. Thermodynamic parameters for these adducts have been determined and also theoretical calculations were use for determination of more stable geometry.…”