Assembling phenomena of calix[4]hydroquinone nanotube bundles by one-dimensional short hydrogen bonding and displaced pi-pi stacking

Authors
Kim, KSSuh, SBKim, JCHong, BHLee, ECYun, STarakeshwar, PLee, JYKim, YIhm, HKim, HGLee, JWKim, JKLee, HMKim, DCui, CZYoun, SJChung, HYChoi, HSLee, CWCho, SJJeong, SCho, JH
Issue Date
2002-11-27
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.124, no.47, pp.14268 - 14279
Abstract
Using the computer-aided molecular design approach, we recently reported the synthesis of calix[4]hydroquinone (CHQ) nanotube arrays self-assembled with infinitely long one-dimensional (1-D) short hydrogen bonds (H-bonds) and aromatic-aromatic interactions. Here, we assess various calculation methods 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 ultrasoft pseudopotential plane wave methods. The assembly phenomena predicted prior to the synthesis of the nanotubes and details of the refined structure and electronic properties obtained after the experimental characterization of the nanotube crystal are reported. For better characterization of intriguing 1-D short H-bonds and exemplary displaced pi-pi stacks, the X-ray structures have been further refined with samples grown in different solvent conditions. Since X-ray structures do not contain the positions of H atoms, it is necessary to analyze the system using quantum theoretical calculations. The competition between H-bonding and displaced pi-pi stacking in the assembling process has been clarified. The IR spectroscopic features and 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 would help design new functional materials and nanomaterials.
Keywords
POTENTIAL-ENERGY SURFACE; GAS CORRELATION-ENERGY; AB-INITIO; BENZENE DIMER; TRANSMEMBRANE CHANNEL; SOLVATED GRAMICIDIN; ELECTRON-GAS; BASIS-SET; SEMIEMPIRICAL METHODS; VIBRATIONAL-SPECTRA; POTENTIAL-ENERGY SURFACE; GAS CORRELATION-ENERGY; AB-INITIO; BENZENE DIMER; TRANSMEMBRANE CHANNEL; SOLVATED GRAMICIDIN; ELECTRON-GAS; BASIS-SET; SEMIEMPIRICAL METHODS; VIBRATIONAL-SPECTRA
ISSN
0002-7863
URI
https://pubs.kist.re.kr/handle/201004/139042
DOI
10.1021/ja0259786
Appears in Collections:
KIST Article > 2002
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