Iron(III) complexes with 2-aminobenzothiazole: compounds governed by non-covalent interactions

Abstract

Two new iron(III) coordination compounds with 2-aminobenzothiazole have been prepared and identified as (C₆H₄NHC(NH₂)S)₂[FeCl₄]Cl(H₂O) (1) and (C₆H₄NHC(NH₂)S)₃[Fe(C₂O₄)₃](H₂O)₂ (2). The compounds were characterized by thermogravimetric analysis in conjunction with evolved gases in air and spectroscopic studies. On the basis of quantum-mechanical calculations the interplay between two non-covalent interactions in 1, anion ··· π and ion-pair interactions, was analyzed.

Keywords:

• 2-Aminobenzothiazolium
• Anion-π interactions
• Bond-valence method
• NBO analysis
• Thermal decomposition

Acknowledgments

This work was financed by funds allocated by the Ministry of Science and Higher Education to the Institute of General and Ecological Chemistry, Technical University of Lodz, Poland. The GAUSSIAN03 calculations were carried out in the Academic Computer Centre CYFRONET of the AGH University of Science and Technology in Cracow, Poland (Grant No.: MNiSW/SGI3700/PŁódzka/040/2008).