Reactivity Extrapolation from Small to Large Molecular Systems via Isodesmic Reactions for Transition States

摘要: A method for calculating potential energy barriers of chemical reactions involving large molecules is presented and validated through evaluation its performance two classes reactions. The based on the extrapolation reactivity from small molecular systems (for which high-level quantum calculations can be performed) to ones via low-level (and thus low computational cost) calculations. notation RESLIR (Reactivity Extrapolation Small Large formalism Isodesmic Reactions transition states) proposed ease reference. a further development technique isodesmic states (IRTS). Unlike previous applications IRTS technique, it does not rely existence extensive experimental information kinetics at least one (reference) reaction within class. Instead, predictive are performed reference reaction, chosen...