Aug 2026· Physical Chemistry, Chemical Physics - PCCP· 0 citations
Medicine
Abstract
Kinetic Monte Carlo (kMC) simulations of polycyclic aromatic hydrocarbon (PAH) growth require on-the-fly evaluation of equilibrium constants (Keq) for aromatic edge migration reactions. Here we investigate whether Keq values for five- and seven-membered ring migration reactions can be predicted from molecular structural descriptors with sufficient accuracy for kMC use. We show that no single structural index correlates adequately with Keq, but that a combination of complementary descriptors-including HOMA-based aromaticity indices, graph-theoretical measures, and C-atom ring environment contributions-yields significantly more accurate correlations. We further introduce parametrization based on BOIA, a bond-order-based analogue of HOMA, and demonstrate that supplementing PM7/MOPAC energies with BOIA-derived structural descriptors and a group-additivity scheme yields a correlation coefficient of 0.95, with the test set quality closely matching that of the training set. These results suggest that the PM7/MOPAC approach is a promising candidate for on-the-fly Keq prediction in kMC simulations of PAH growth.
: Aromaticity cannot be measured or quantified directly by a single experiment. However, theoretical methods are used to assess aromaticity based on different magnetic, electronic, energetic, and structural indices. The aim of this study is to analyze, how the substitution of carbon with heteroatoms like O, N, and S ef...
Sanjeev Kumar Mishra, Kulsum Husain, Jyoti Tyagi· International Journal of Sci...· 0 citations
We extend the Coulomb Snapshot model from one-dimensional conjugated chains to two-dimensional polycyclic aromatic hydrocarbons (PAHs). The original 1D formulation, which quantifies π-electron delocalization through electron–nuclear Coulombic interactions, showed strong logarithmic correlations (R2 = 0.98) with experim...
Caio Firme· Canadian journal of chemistr...· 0 citations
Aromaticity is a central concept for understanding and predicting molecular structure, reactivity, and properties. Commonly associated with cyclic or 3D systems, it originates from electron delocalization along a closed pathway, producing characteristic effects such as enhanced thermodynamic stability, magnetic anisotr...
Sílvia Escayola, M. Solà, Albert Poater· Chemistry· 1 citation
Accurate prediction of activation barriers is essential for reliable mechanistic modeling of copper-catalyzed carbon conversion reactions yet remains challenging for conventional density functional theory. Here, we evaluate a hybrid PBE-D3/M06 approach for reaction kinetics on low-index Cu(100), Cu(110), and Cu(111) su...
Yu Bai, Zhenbin Wang· Journal of Chemical Physics· 0 citations
The catalysed electrophilic aromatic bromination of benzene, anisole and nitrobenzene was investigated using static ωB97X-D/cc-pVTZ calculations in gas phase as well as enhanced umbrella sampling ab initio molecular dynamics simulations in an explicit apolar (CCl4) environment. Whereas the reaction profiles for the bro...
X. Deraet, Eline Desmedt, M. Bocus et al.· Physical Chemistry, Chemical...· 0 citations
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