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Intermolecular C─H···M (M = Fe and V) Interactions in Metalloporphyrins: A Combined Experimental and Computational
Ritam Das1, Sergi Burguera2, Kumar Shivam1
1Amity Institute of Click Chemistry Research & Studies (AICCRS), Amity University, Noida, India.
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Activation of C─H bonds plays a crucial role in organometallic chemistry, where C─H···metal contacts underpin many organic transformations. We report crystallographic and theoretical evidence for C-H···M (M = Fe, V) interactions in metalloporphyrin complexes. More in detail, a systematic computational study was conducted for both metalloporphyrin systems using several A─H donor entities (A = B, C, N, and O), such as BH4 -, CH4, NH3, and OH2 molecules, revealing Lewis acid role played by the V/Fe atom and Lewis base role carried out by the A─H bond. Furthermore, the supramolecular complexes studied were characterized using state-of-the-art chemistry tools, such as the quantum theory of atoms in molecules (QTAIM), noncovalent interactions plot (NCIplot), and natural bonding orbital (NBO) methodologies. We believe this study will provide a deeper understanding of weak hydrogen···metal interactions and will be of broad interest to chemists working in the areas of molecular recognition, catalysis, and solid-state chemistry.
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