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- W2315459968 abstract "Computational studies of the binding energies of all possible tris(fluoroaryl)boranes B(C6HxF5–x)3 to NMe3 and PMe3 show that they (and by extension, the Lewis acidities of the boranes) can be tuned to a sizable range of values through judicious placement of fluorines. This holds despite the fact that the B–X bond distance changes little regardless of substitution, save when the aryl ring is 2,6-disubstituted. Fluorine substitution appears to affect the binding energies additively. Least-squares regression finds substitution at the 2-position to increase the binding energy by ca. 13 kcal·mol–1, while substitution at the 3- and 5-positions increases it by ca. 3 kcal·mol–1. Substitution at the 4-position has little to no impact, while substitution at the 6-position decreases the binding energy by ca. 3–6 kcal·mol–1. The last observation arises from steric congestion because the 6-position can only be substituted in tandem with substitution at the 2-position. Models suggest that the pattern arises from polarization effects that decrease exponentially as the distance between boron and fluorine increases." @default.
- W2315459968 created "2016-06-24" @default.
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- W2315459968 date "2011-07-20" @default.
- W2315459968 modified "2023-10-17" @default.
- W2315459968 title "Computational Studies of Lewis Acidities of Tris(fluorophenyl)-Substituted Boranes: An Additive Relationship between Lewis Acidity and Fluorine Position" @default.
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- W2315459968 doi "https://doi.org/10.1021/ic201182p" @default.
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