Dispersion-Driven Conformational Isomerism in σ-Bonded Dimers of Larger Acenes

被引：38

作者：

Ehrlich, Stephan ^{[1
]}

Bettinger, Holger F. ^{[2
]}

Grimme, Stefan ^{[1
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, D-53115 Bonn, Germany

[2] Univ Tubingen, Inst Organ Chem, D-72076 Tubingen, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2013年 / 52卷 / 41期

关键词：

ab initio calculations; acene dimers; density functional calculations; London dispersion interactions; stacking; DENSITY-FUNCTIONAL THEORY; BASIS-SETS; THERMOCHEMICAL KINETICS; CHEMISTRY; PHOTOGENERATION; ACCURATE; DESIGN; MODEL;

D O I：

10.1002/anie.201304674

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The σ-bonded butterfly structure of the nonacene dimer shows unusual dispersion-driven conformational isomerism that is due to strong intramolecular dispersion interactions between the wings of annulated aromatic rings. High-level LPNO-CEPA and DFT-D3 ab initio calculations are in good mutual agreement, whereas dispersion-devoid DFT and the MP2 method completely fail. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：10892 / 10895

页数：4

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