Understanding Cooperativity in Hydrogen-Bond-Induced Supramolecular Polymerization: A Density Functional Theory Study

被引：115

作者：

Filot, Ivo A. W. ^{[1
,2
]}

Palmans, Anja R. A. ^{[1
,3
]}

Hilbers, Peter A. J. ^{[1
,4
]}

van Santen, Rutger A. ^{[1
]}

Pidko, Evgeny A. ^{[1
,2
]}

de Greef, Tom F. A. ^{[1
,4
]}

机构：

[1] Eindhoven Univ Technol, Inst Complex Mol Syst, NL-5600 MB Eindhoven, Netherlands

[2] Eindhoven Univ Technol, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands

[3] Eindhoven Univ Technol, Lab Macromol & Organ Chem, NL-5600 MB Eindhoven, Netherlands

[4] Eindhoven Univ Technol, Dept Biomed Engn, NL-5600 MB Eindhoven, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 114卷 / 43期

关键词：

PROTEIN-FOLDING MODELS; AUGMENTED-WAVE METHOD; PI-PI-INTERACTIONS; AB-INITIO; CRYSTAL-STRUCTURE; NUCLEATING-AGENTS; PLANE-WAVE; MOLECULES; PEPTIDE; ENERGIES;

D O I：

10.1021/jp1072928

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：

Understanding the molecular mechanism of cooperative self-assembly is a key component in the design of self-assembled supramolecular architectures across multiple length scales with defined function and composition. In this work, we use density functional theory to rationalize the experimentally observed cooperative growth of C-3-symmetrical trialkylbenzene-1,3,5-tricarboxamide- (BTA-) based supramolecular polymers that self-assemble into ordered one-dimensional supramolecular structures through hydrogen bonding. Our analysis shows that the cooperative growth of these structures is caused by electrostatic interactions and nonadditive effects brought about by redistribution of the electron density with aggregate length.

引用

页码：13667 / 13674

页数：8

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