What Is Special about Aromatic–Aromatic
Interactions?
Significant Attraction at Large Horizontal Displacement
Posted on 2020-02-28 - 21:33
High-level ab initio calculations show that the
most stable stacking for benzene–cyclohexane is 17% stronger
than that for benzene–benzene. However, as these systems are
displaced horizontally the benzene–benzene attraction retains
its strength. At a displacement of 5.0 Å, the benzene–benzene
attraction is still ∼70% of its maximum strength, while benzene–cyclohexane
attraction has fallen to ∼40% of its maximum strength. Alternatively,
the radius of attraction (>2.0 kcal/mol) for benzene–benzene
is 250% larger than that for benzene–cyclohexane. Thus, at
relatively large distances aromatic rings can recognize each other,
a phenomenon that helps explain their importance in protein folding
and supramolecular structures.
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Ninković, Dragan
B.; Blagojević Filipović, Jelena P.; Hall, Michael B.; Brothers, Edward N.; Zarić, Snežana D. (2020). What Is Special about Aromatic–Aromatic
Interactions?
Significant Attraction at Large Horizontal Displacement. ACS Publications. Collection. https://doi.org/10.1021/acscentsci.0c00005
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AUTHORS (5)
DN
Dragan
B. Ninković
JB
Jelena P. Blagojević Filipović
MH
Michael B. Hall
EB
Edward N. Brothers
SZ
Snežana D. Zarić