What Are the Preferred Horizontal Displacements in Parallel Aromatic-Aromatic Interactions? Significant Interactions at Large Displacements

被引：82

作者：

Ninkovic, Dragan B. ^{[1
,2
]}

Janjic, Goran V. ^{[3
]}

Veljkovic, Dusan Z. ^{[1
]}

Sredojevic, Dusan N. ^{[1
,2
]}

Zaric, Snezana D. ^{[1
]}

机构：

[1] Univ Belgrade, Dept Chem, Belgrade 11000, Serbia

[2] Univ Belgrade, Innovat Ctr, Belgrade 11000, Serbia

[3] Univ Belgrade, Inst Chem Technol & Met, Belgrade 11000, Serbia

来源：

CHEMPHYSCHEM | 2011年 / 12卷 / 18期

关键词：

aromatic compounds; computational chemistry; crystal structures; density functional theory; noncovalent interactions; BENZENE DIMER; CRYSTAL-STRUCTURES; BASIS-SETS; DESIGN; RINGS; WATER;

D O I：

10.1002/cphc.201100777

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Important interactions: The interactions between two benzene molecules in the parallel orientation are studied by means of crystallographic and computational methods. The results may have interesting applications in the study of systems containing aromatic molecules, including biomolecules and pharmaceuticals. The figure shows the minimum of a benzene dimer at a large offset (optimized geometry with an interaction energy of 2.01 kcalmol -1). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：3511 / 3514

页数：4

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