Effect of substitution of methanatoboron difluoride derivatives on non-covalent interactions with tetraphenylporphyrin

Tetraphenylporphyrin (TPP) forms non-covalent supra-molecular complexes with methanatoboron difluoride (MBDF) derivatives in dichloromethane. The photo-chemical properties of the association equilibrium of free TPP and MBDFs with the respective supra-molecular complexes were investigated in the ground state. There is formation of isosbestic points which had been taken as proof of the existence of equilibrium between the absorbing species. Monte Carlo simulation and Density functional theory calculation established the experimental results of non-covalent interactions in terms of loss of planarity and frontier molecular orbital calculations defines the electron donor and acceptor. The direction of electron flow is confirmed by the electrochemical indices. The electron rich substituent in MBDF favours the non-covalent binding ability between TPP and MBDF. Both H-bonding and charge transfer interactions are primarily responsible in stabilising these complexes. Bangladesh J. Sci. Ind. Res. 57(3), 163-172, 2022