DFT Study on the Formation of Homo and Hetero dimers of BN‐doped Tetracyclic fused Aromatics via π⋯π Stacking

Computational study on the formation of 31 homo and hetero dimers of tetracyclic fused aromatics (isomeric) viz. tetracene, chrysene and triphenylene via π⋯π stacking is performed using Density functional theory (DFT). Geometries of the BN doped tetracene, chrysene and triphenylene and their complexes are studied. Stability of the complexes, measured in terms of stabilization energies (SEs) advocate in favour of stability of the complexes in both gas and solvent phases (10.37‐19.09 kcal mol ‐1 ). Effect of BN doping on the stability of the complexes is also scrutinized with respect to its position and number. Studies also confirmed the prominent role of dispersive interaction in stabilizing the complexes. Thermochemical analysis reveals the exothermic nature and spontaneity of the complexation process. TD‐DFT (time dependent density functional theory) study showed significant red shift in the absorption spectra upon complexation.