2,2'-Bipyridyl Chelated Ru(II)-Annulated NHC Complex of 1-Methyl-2-Pyridin-2-Yl-2H-Imidazo[1,5-a]Pyridin-4-Ylidene: Synthesis, Structure, Optical Properties, and DFT Interpretation

Bidyut Kumar Rana,1, 3, ¥*Email

Joydev Dinda,2*Email

Pradip Kumar Mahapatra,3

Deepak Chopra,4

Valerio Bertolasi,5

Keshab M. Bairagi,6

Susanta K. Nayak,6

Himadri Sekhar Das,1

Santanab Giri1 

Gourisankar Roymahapatra1

1 School of Applied Science and Humanities, Haldia Institute of Technology, Haldia 721657, India
2 Department of Chemistry, Utkal University, Bhubaneswar-751004, Odisha, India
3Department of Chemistry, Jadavpur University, Kolkata 700032, India
4Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhauri, Bhopal 462 066, Madhya Pradesh, India.
5Dipartimento di Chimica and Centro di Strutturistica Diffrattometrica, Universita' di Ferrara, Via L. Borsari, 46, Italy
6Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra, India.
¥ Currently working at Quality Control Laboratory at Indian Oil Corporation Limited, Haldia Refinery, Haldia 721606, West Bengal, India

 

Abstract

This article depicts the synthesis of Ru(II)-NHC complex, [Ru(bpy)(NHC)(CH3CN)2][PF6]2 (2); [NHC = 1-methyl-2-(pyridyl)imidazo[1,5-a]pyridine-2-yiledene]  via Ag(I)-carbene trans-metallation process. X-ray diffraction studies of the compound 2 elucidate the triclinic crystal system of single crystal with distorted octahedral geometry. To insight into the structure, and optoelectronic properties; DFT (density functional theory) and TDDFT (time-dependent density functional theory) studies were performed, and the absorption spectra are of ILCT (intra-ligand charge transfer transitions) character along with large contribution of MLCT transition (metal-ligand charge transfer transitions) in complexes. The compound 2 is fluorescent active due to presence of fluorophore 2,2-bipyridine (bpy). Hirshfeld model studies were also performed of the crystal structure to illustrate the nature of intermolecular interactions present in the structure in the crystalline environment, and the molecule possess several C-H…F- weak H-bonding interactions. The molecule is aim to pave the way towards a new pro-apoptotic and antimicrobial compound against various cancer cells and also a useful pre-catalyst for different types of hydrogenation reactions.

2,2'-Bipyridyl Chelated Ru(II)-Annulated NHC Complex of 1-Methyl-2-Pyridin-2-Yl-2H-Imidazo[1,5-a]Pyridin-4-Ylidene: Synthesis, Structure, Optical Properties, and DFT Interpretation