cis and trans isomers of Ru(III)-based complexes with lapachol: X-ray diffractions and DFT theoretical insights

Abstract

Lapachol (lap) is widely studied due to its biological application, as well as its importance in the coordination chemistry field. The structure of cis and trans isomers of new ruthenium(III) complex [RuCl₂(PPh₃)₂(lap)] is reported here. The complexes present one molecule of the natural product lapachol, coordinated as bidentate by oxygen atoms, two monodentate triphenylphosphines and two chlorido ligands in a cis or trans configurations. All neutral complexes were characterized by single-crystal X-ray diffraction and these data were compared with Density Functional Theory (DFT) data results. This study highlights the stereochemistry and structural versatility of metal complexes containing lapachol as ligand.

Keywords:

• cis and trans isomers
• DFT
• lapachol
• ruthenium complexes
• X-ray diffraction

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by CAPES, CNPq and FAPEMIG of Brazil. André V. Alves is thankful to UFOP for the master’s degree fellowship grant. R. S. Correa would like to thank FAPEMIG, CNPq and PROPPi/UFOP for financial support.