A simple topology-based model for predicting the activation barriers of reactive processes at 0 K

Abstract

A fundamental correlation exists between the barrier of reactive processes and the structural stability concept, which can be cast into a model for predicting energy threshold in reactions involving organic and organometallic compounds.

Hemicellulose Pyrolysis: Mechanism and Kinetics of Functionalized Xylopyranose

“…Such a methodical approach has been broadly applied in both the solid-state and gas-phase to deepen our understanding across different covalent bonding situations, 90,91 proton transfer reactions, 92 C-H bonds activation, 93 phase transition of the 14 group elements, 94 cycloadditions, [95][96][97][98][99][100][101][102][103] hemiaminals formation, 104,105 photoreactions, 103,[106][107][108][109][110][111] arynes production, 112 computing local and global properties of solids, 113 and deducing linear models for predicting activation enthalpies of organic and organometallic reacting systems. 114 As expected, ELF disynaptic basins associated with the substituent positions show the most substantial variations in population (≈ 0.1e), specifically V(C2,O2) and V(C4,O4). Nonetheless, the O-acetyl group exerts a discernible influence on nearby basins, as evidenced by the decrease of approximately 0.1e in the V(C1,O1) population.…”

Hemicellulose pyrolysis: mechanism and kinetics of functionalized xylopyranose

“…This kind of methodical approach has been broadly applied in both the solid-state and gas-phase to deepen our understanding across different covalent bonding situations, 87,88 proton transfer reactions, 89 C–H bonds activation, 90 phase transition of the 14 group elements, 91 cycloadditions, 92–99 hemiaminals formation, 100,101 photoreactions, 99,102,103 arynes production, 104 computing local and global properties of solids, 105 and deducing linear models for predicting activation enthalpies of organic and organometallic reacting systems. 106…”

Revisiting the bonding evolution theory: a fresh perspective on the ammonia pyramidal inversion and bond dissociations in ethane and borazane

“…In these cases, degenerate critical points (CPs) tend to exhibit a relatively low exposure factor ( i.e. , a metric that quantifies the CP appearance frequency in IRC frames 42 ) due to the flatness of the phase space portrait. To increase this metric, the reaction pathway must be computed using the smallest achievable step size, resulting in more Hessian data points.…”

“…BET has been applied in an ever-increasing fashion over the last three decades to gain a deeper understanding of different covalent bonding situations, 29 C–H bonds activation, 31 proton transfer reactions, 32 cycloadditions, 2,33–37 phase transition of the 14 group elements, 38 hemiaminals formation, 39,40 computing local and global properties of solids, 41 and deducing linear models for predicting activation enthalpies of organic and organometallic systems. 42…”

“…56 This procedure guarantees a rigorous application of BET proposal by recovering the fundamentals underpinning Thom's works and leading to surprising findings. 64,65 Furthermore, by combining this robust version of BET and other topological concepts, we have recently proposed a model for predicting the activation energy of organic and organometallic reacting systems at 0 K. 42…”