Assembling Phenomena of Calix[4]hydroquinone Nanotube Bundles by One-Dimensional Short Hydrogen Bonding and Displaced -
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- 作者：Kwang S. Kim ; Seung Bum Suh ; Jong Chan Kim ; Byung Hee Hong ; Eun Cheol Lee ; Sunggoo Yun ; P. Tarakeshwar ; Jin Yong Lee ; Yukyung Kim ; Hyejae Ihm ; Heon Gon Kim ; Jung Woo Lee ; Jung Kyung Kim ; Han Myoung Le
- 刊名：Journal of the American Chemical Society
- 出版年：2002
- 出版时间：November 27, 2002
- 年：2002
- 卷：124
- 期：47
- 页码：14268 - 14279
- 全文大小：1055K
- 年卷期：v.124,no.47(November 27, 2002)
- ISSN：1520-5126
文摘
Using the computer-aided molecular design approach, we recently reported the synthesis ofcalix[4]hydroquinone (CHQ) nanotube arrays self-assembled with infinitely long one-dimensional (1-D) shorthydrogen bonds (H-bonds) and aromatic-aromatic interactions. Here, we assess various calculationmethods employed for both the design of the CHQ nanotubes and the study of their assembly process.Our calculations include ab initio and density functional theories and first principles calculations using ultrasoftpseudopotential plane wave methods. The assembly phenomena predicted prior to the synthesis of thenanotubes and details of the refined structure and electronic properties obtained after the experimentalcharacterization of the nanotube crystal are reported. For better characterization of intriguing 1-D shortH-bonds and exemplary displaced 
- stacks, the X-ray structures have been further refined with samplesgrown in different solvent conditions. Since X-ray structures do not contain the positions of H atoms, it isnecessary to analyze the system using quantum theoretical calculations. The competition between H-bondingand displaced - stacking in the assembling process has been clarified. The IR spectroscopic featuresand NMR chemical shifts of 1-D short H-bonds have been investigated both experimentally and theoretically.The dissection of the two most important interaction components leading to self-assembly processes wouldhelp design new functional materials and nanomaterials.
- stacks, the X-ray structures have been further refined with samplesgrown in different solvent conditions. Since X-ray structures do not contain the positions of H atoms, it isnecessary to analyze the system using quantum theoretical calculations. The competition between H-bondingand displaced - stacking in the assembling process has been clarified. The IR spectroscopic featuresand NMR chemical shifts of 1-D short H-bonds have been investigated both experimentally and theoretically.The dissection of the two most important interaction components leading to self-assembly processes wouldhelp design new functional materials and nanomaterials.