Quantum Chemical le Chatelier Principle

Quantum Chemical le Chatelier Principle for Molecular Shapes (QCLCP-MS) the shape change due to relaxation tends to reduce the effect of the initial vertical shape change. 

Mezey PG (2015) Compensation Effects in Molecular Interactions and the Quantum Chemical le Chatelier Principle. J Phys Chem 119 5305-5312 (volume dedicated to Prof. Tomasi J)... 

For periodic systems, an ad hoc partitioning of their absolute hardnesses into atomic contributions results in the definition of reactivity indices for such extended compounds [205] which proves useful in order to understand the chemical behavior of solid-state materials [206]. For example, the differing reactivities of various polymorphs of lithium aluminate may be rationalized in terms of their acid-base behavior [207], and the quantum-chemical explanation is in accordance with the principle of Le Chatelier. 

Characterizes molecular stmcture also by their propensity to engage chemical reactivity, with specific frontier measure appropriately modeled by the Fukui function (the density to number of electrons derivatives) as well as the chemical hardness iteratively evolution among adducts in a complex chemical interaction or through various chemical interactions channels (so explaining by quantum chemical reactivity principles the Le Chatelier-Braim principle of reactive equilibrium and bonding, or the electronic delocalization by novel sharing index, just to name few preeminent applications) ... 

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