Synthesis, spectroscopic, and theoretical analysis of Ru(II)-phenylhydrazine complex

Abstract

In recent decades, metal-based chemotherapeutics have attracted considerable attention and excitement within the oncology research community, with ruthenium(II) complexes emerging as a particularly promising class of anticancer agents. In this study, the synthesis of a new ruthenium complex was performed, followed by its structural characterization using NMR and IC spectroscopy. The compound's infrared spectrum reveals characteristic bands corresponding to N-H and C-H stretching vibrations from sp2 and sp3 hybridized carbon atoms, vibrations of aromatic rings and additional vibrations related to CH3, C-N, and chloride species at various wavenumbers. The 1H NMR spectrum of the Ru140 complex reveals distinct peaks corresponding to different atomic environments, including protons attached to sp3 hybridized Catoms, nitrogen atoms, and protons involved in aromatic rings, as well as signals from deuterated chloroform and water. The 13C NMR spectrum displays peaks for saturated carbon atoms in methyl and isopropyl groups at lower, and aromatic carbons at higher chemical shifts. The structure of the complex was optimized at B3LYP/6-31+G(d,p)(H,C,N,Cl)/LanL2DZ level of theory and intramolecular interactions were analyzed through the Natural Bond Orbital approach.