Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

Abstract

Density functional theory (DFT) and semiempirical UHF natural orbital configuration interaction (UNO-CI) calculations are used to investigate the effect of heteroatom substitution at the central position of a model polycyclic aromatic hydrocarbon. The effects of the substitution on structure, strain, electronic and spectral properties, and aromaticity of the compounds are discussed.

Dithiafulvenyl‐Extended N‐Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence

“…The fact that both experimental and theoretical binding strengths of 1 and 2 towards C 60 are of similar magnitude is in line with the results of our previous studies on heteroatom‐doped polycyclic aromatic hydrocarbons (PAHs) and their complexes with C 60 . These investigations revealed that binding energies are mostly affected by the shape matching and only to a lesser degree by the electronic nature of the PAH . The absolute interaction strengths of C 60 with neutral 1 and 2 in the gas phase were determined at the B3LYP‐D3(BJ)/def2‐TZVP level of theory with explicit three‐body dispersion corrections and include ZPE and thermochemical corrections calculated at the B3LYP‐D3(BJ)/6‐31G(d) (see the Supporting Information for details).…”

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

“…For homo dimers, the complexes show remarkable increase in SE irrespective of its position (Tetra (3BNe+3BNe) = 19.09 kcal mol ‐1 and Tetra (3BNc+3BNc) = 17.51 kcal mol ‐1 ). CCSD(T) calculation also validated the higher SE values for the BN‐doped homo (bora‐bora) and hetero dimer (ben‐bora) as compared to ben‐ben homodimer ,. The range of SE values obtained are comparable with the reported values for the complexes involving more than one fused arene rings ,,,.…”

Phosphorus‐Containing Polycyclic Aromatic Hydrocarbons

“…[58] In particular,t hey studied the Pdoped PAH 20 (Figure 12), in which the s The local aromaticity distribution in this compound can thus be easily represented by using the Clar sextet formalism with the p sextet in the Ar ings and localised doublebonds in the Cr ings. This trend is general for all doped PAHs studied herein.…”