DFT Study on complexation behaviors of 1,2-bridged p-Tert-butylcalix[6]crown-5-ether with Alkylammonium Ions
DC Field | Value | Language |
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dc.contributor.author | Kim, Jieun | - |
dc.contributor.author | Ahn, Sangdoo | - |
dc.contributor.author | Choe, Jong-In | - |
dc.date.available | 2019-03-08T15:56:51Z | - |
dc.date.issued | 2016-08 | - |
dc.identifier.issn | 1546-1955 | - |
dc.identifier.issn | 1546-1963 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/8629 | - |
dc.description.abstract | The structures and energies of 1,2-bridged p-Tert-butylcalix[6]crown-5-ether (1) and its alkylammonium endo-complexes were calculated using a DFT B3LYP/6-31G(d,p) method. Smaller alkylammonium cations exhibited better complexation efficiency with host 1 than bulkier alkylammonium ions; mainly, the hydrogen bonding and steric hindrance contributed to the complexation efficiency. Complex 1·NH+ 4 had the smallest HOMO-LUMO gap, resulting in the longest UV-Absorption wavelength. In a series of butylammonium guests, the calculated complexation efficiency decreased as follows: n-BA+ > iso-BA+∼sec-BA+ > tert-BA+. The DFT results are consistent with the experimentally determined association constants of branched butylammonium ions. Compared to the unrestricted frequencies, the complexes showed unusually low N-H and O-H stretching vibrational frequencies because of the strong hydrogen bonding between host 1 and alkylammonium cations. © Copyright 2016 American Scientific Publishers All rights reserved. | - |
dc.format.extent | 6 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | American Scientific Publishers | - |
dc.title | DFT Study on complexation behaviors of 1,2-bridged p-Tert-butylcalix[6]crown-5-ether with Alkylammonium Ions | - |
dc.type | Article | - |
dc.identifier.doi | 10.1166/jctn.2016.5355 | - |
dc.identifier.bibliographicCitation | Journal of Computational and Theoretical Nanoscience, v.13, no.8, pp 4850 - 4855 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-84995393709 | - |
dc.citation.endPage | 4855 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 4850 | - |
dc.citation.title | Journal of Computational and Theoretical Nanoscience | - |
dc.citation.volume | 13 | - |
dc.type.docType | Article | - |
dc.publisher.location | 미국 | - |
dc.subject.keywordAuthor | Alkylammonium ions | - |
dc.subject.keywordAuthor | Calix[6]crown-5-ether | - |
dc.subject.keywordAuthor | DFT b3lyp/6-31g(d | - |
dc.subject.keywordAuthor | Endo-complex | - |
dc.subject.keywordAuthor | P) | - |
dc.description.journalRegisteredClass | scopus | - |
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