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篇目详细内容 |
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【篇名】 |
Theoretical study on self-assembly in organic materials |
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【刊名】 |
Frontiers of Chemistry in China |
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【刊名缩写】 |
Front. Chem. China |
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【ISSN】 |
1673-3495 |
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【EISSN】 |
1673-3614 |
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【DOI】 |
10.1007/s11458-009-0204-7 |
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【出版社】 |
Education Press and Springer-Verlag Berlin Heidelberg |
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【出版年】 |
2010 |
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【卷期】 |
5
卷1期 |
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【页码】 |
2-10
页,共
9
页 |
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【作者】 |
Jianming CHEN;
Qikai LI;
Lingyi MENG;
Zhigang SHUAI;
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【关键词】 |
self-assembly; theoretical study; mechanism; structure prediction |
【摘要】 |
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Theoretical work related to the self-assembly of organic materials was dealt with, and the various mechanisms leading to self-assembly, such as transition metal mediated self-assembly, constraint induced self-assembly, covalent bond based self-assembly and van der Waals interaction driven self-assembly, etc., were discussed. The formation of ordered structures could be attributed to the competition between short range attractive forces and long-range repulsion, which was arising from dipole interaction or may result from a different mechanism based on a purely repulsive isotropic short-range pair potential with two characteristic length scales. Such mechanism could be exploited in the study of self-assembly process. First principles SAPT(DFT) interaction energy calculations, combined with the Williams-Stone-Misquitta method, offer the ability to improve the molecular dynamics (MD) accuracy which could in turn be used in the prediction of crystal structures and self-assembly tendency. The combination of experimental and theoretical studies could open new breakthroughs over the design, synthesis, and characterization of self-assembled materials. |
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