What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement.
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ABSTRACT:
SUBMITTER: Ninkovic DB
PROVIDER: S-EPMC7099588 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
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What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement.
Ninković Dragan B DB Blagojević Filipović Jelena P JP Hall Michael B MB Brothers Edward N EN Zarić Snežana D SD
ACS central science 20200302 3
High-level <i>ab initio</i> 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- ...[more]
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