Experimental and theoretical insights of a novel molybdenum(0) nicotine complex containing CN and NO as co-ligands

Abstract

This work reports the synthesis and characterization of a novel dicyanodinitrosylmolybdenum(0) complex of the general formula, [Mo(NO)₂(CN)₂(nic)(H₂O)]·2H₂O, where nic is nicotine. The complex was characterized using elemental analysis, magnetic susceptibility measurements, determination of molar conductance, Fourier transform infrared spectroscopy (FT-IR), electronic spectral study, mass spectrometry, and thermogravimetric analysis (TGA). All the experimental results were compared with the respective theoretical/calculated data. The required theoretical calculations involve Becke-3–Lee–Yang–Parr (B3LYP)/6-31G and B3LYP/LANL2DZ for the representative ligand (nic) and the complex, respectively. Molecular electron density plots, binding energies, global reactive descriptors, charge analysis and hyperpolarizability tensors are other theoretical results discussed in context to metal complexation of nicotine, NO and CN. From the combined experimental-computational study, it is clear that nicotine acts as a mono-dentate neutral ligand. The overall study indicates that the observed and theoretical results are in close agreement with one another and support the assumption of cis-octahedral conformation of the complex.

GRAPHICAL ABSTRACT

Keywords:

• Molybdenum(0)
• nitrosyl
• cyanide
• DFT
• synthesis
• Gaussian 09

Acknowledgments

The authors are thankful to Vice Chancellor, Rani Durgavati University, Jabalpur, Madhya Pradesh, India for encouragement. Analytical facilities provided by the Central Drug Research Institute, Lucknow, India, and the Regional Sophisticated Instrumentation Centre, Indian Institute of Technology, Mumbai, India, are gratefully acknowledged.

Disclosure statement

No potential conflict of interest was reported by the authors.