Aromaticity gain increases the inherent association strengths of multipoint hydrogen-bonded arrays†,Chemical Communications

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Aromaticity gain increases the inherent association strengths of multipoint hydrogen-bonded arrays†
Chemical Communications ( IF 4.3 ) Pub Date : 2018-03-14 00:00:00 , DOI: 10.1039/c8cc00422f
Chia-Hua Wu _{1,

2,

3} , Yu Zhang _{1,

2,

3} , Krista van Rickley _{1,

2,

3} , Judy I. Wu _{1,

2,

3}

Affiliation

Textbook explanations for the associations of multipoint hydrogen-bonded arrays have long hinged on the secondary electrostatic interaction (SEI) model, which suggests that array association strengths depend on the proton donor (D) and acceptor (A) patterns of the interacting units. Here, computational results based on the block-localized wavefunction (BLW) method reveal limitations of the SEI model, demonstrating instead that, in the gas-phase (and in implicit chloroform solvation), the inherent free-energies of associations of multipoint hydrogen-bonded arrays correlate with the degree of “aromaticity gain” (i.e., the amount of increased cyclic π-electron delocalization) in arrays upon complexation. Excellent correlations for 46 triply (r = 0.940) and quadruply (r = 0.959) hydrogen-bonded arrays are presented.

中文翻译：

芳香性增益增加了多点氢键阵列的固有缔合强度†

关于多点氢键阵列缔合的教科书解释长期以来一直依赖于二次静电相互作用（SEI）模型，这表明阵列缔合强度取决于相互作用单元的质子供体（D）和受体（A）模式。在此，基于块局部波函数（BLW）方法的计算结果揭示了SEI模型的局限性，相反，证明了在气相中（以及在隐式氯仿溶剂化中）多点氢原子缔合的内在自由能-键合阵列与复合时阵列中的“芳香性增益”（即，增加的循环π电子离域化的量）的程度相关。46三重（优秀的相关性[R = 0.940）和四重（ř = 0.959）给出了氢键阵列。

更新日期：2018-03-14

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