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yuanhy金蟲 (小有名氣)
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[求助]
How to calculate Distortion-Interaction Analysis
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大家好： 最近看文獻(xiàn)，看到有人算1,3偶極環(huán)加成來看反應(yīng)中的反應(yīng)物之間的扭曲能和相互作用能，但是我沒明白是怎么算的，所以請教各位大蝦！謝謝！具體詳見附件 “We utilized the distortion/interaction model(14) to understand the origins of the reactivity difference of PFAAs studied experimentally with enamines and strained dipolarophiles. The activation energy (ΔE‡  is dissected into distortion energy (ΔEd‡ and interaction energy (ΔEi‡. Distortion energy is the energy required to distort each of the reactants into their respective transition state geometries, without allowing the fragments to interact. The interaction energy is the energy of interaction between the distorted cycloaddends. It is often a net stabilizing quantity that results from charge transfer of occupied–vacant orbital interactions, electrostatic interactions, polarization, and closed-shell (steric) repulsions.” |
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2016-03-28 10:26:43, 1.84 M
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