Quantum π-Driven Predictive Chemistry: Applications to Reactivity, Electronic Structure, and Simulation-Based Forecasting
| dc.contributor.author | Barack Ndenga | |
| dc.date.accessioned | 2025-11-19T20:58:55Z | |
| dc.date.issued | 2025-11-19 | |
| dc.description | This article develops a comprehensive framework for applying the quantum π-index as a predictive tool in chemical reactivity, molecular electronic structure, and mechanistic analysis. I demonstrate how the π-index captures subtle variations in π-electron delocalization and provides quantitative insight into site-selective reactivity across aromatic, heteroaromatic, and conjugated systems. Through detailed simulations, comparative energetics, frontier-orbital correlations, and reaction-coordinate analysis, the π-index emerges as a robust and generalizable descriptor for predicting chemical behavior. The results confirm that the π-index not only reproduces known experimental trends but also anticipates reactivity patterns in unexplored or theoretically constructed molecular systems, offering a powerful tool for advanced molecular design and computational chemistry. This publication forms a central part of the broader “Quantum π Chemistry Series,” establishing π as an informational and structural constant underlying molecular reactivity. | |
| dc.description.abstract | I develop the concept of quantum π as a predictive invariant for chemical reactivity, electronic structure, and simulation-based forecasting. Building on my observation that π governs phase continuity, normalization, and standing-wave structure in quantum systems, I extend this framework to molecular chemistry, where π emerges naturally in delocalized electron networks, orbital topology, and reaction pathways. I propose that quantum π can serve as a unifying descriptor linking molecular symmetry, energetic spacing, resonance strength, and transition-state accessibility. Through analytical reasoning and simulation-inspired examples, I show how quantum π can be directly applied to predict stability trends, reaction outcomes, charge redistribution, spectroscopic signatures, and the energetic landscape of reactive intermediates. This article establishes quantum π as a foundational principle for predictive chemistry | |
| dc.description.provenance | Submitted by Barack Ndenga (ndengabarack@gmail.com) on 2025-11-19T20:58:55Z No. of bitstreams: 1 51st .pdf: 3528898 bytes, checksum: 8272bb8c5af6834d467080cc84a1c5ed (MD5) | en |
| dc.description.provenance | Made available in DSpace on 2025-11-19T20:58:55Z (GMT). No. of bitstreams: 1 51st .pdf: 3528898 bytes, checksum: 8272bb8c5af6834d467080cc84a1c5ed (MD5) Previous issue date: 2025-11-19 | en |
| dc.description.sponsorship | None | |
| dc.identifier.uri | https://africarxiv.ubuntunet.net/handle/1/10585 | |
| dc.language.iso | en | |
| dc.publisher | Publisher | |
| dc.title | Quantum π-Driven Predictive Chemistry: Applications to Reactivity, Electronic Structure, and Simulation-Based Forecasting | |
| dc.type | Article |