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공공누리This item is licensed Korea Open Government License

Title
Ab initio calculated structures of conformers for 1,3-dimethoxy-p-tert-butylcalix[4]crwon-5-ether complexed with potassium cation
Author(s)
최종인신코난부이식장석규
Publication Year
2005-05-02
Abstract
Stable molecular conformers were calculated for the 1,3-dimethyl ether of p-tert-butylcalix[4]crown-5-ether (1) in the various conformers and their potassium-ion complexes. The structures of three distinct conformations have been optimized using ab initio RHF/6-31G methods. After geometry optimizations, B3LYP/6-31G+G(d,p) single point calculations of the final structures are done to include the effect of electron correlation and the basis set with diffuse function and polarization function. Relative stability of free host 1 is in following order: cone (most stable) > partial-cone > 1,3-altenate conformer. For two different kinds of complexation mode, the potassium cation in the crwon-5-ether moiety (cr) has much better complexation efficiency than in the benzene-rings (bz) pocket for all three kinds of conformation of host molecule 1. The relative stability of complex (1+K+) in the cr-binding mode is in following order: cone ~ 1,3-alternate > partial-cone conformer.
Keyword
Calix[4]crwon-5-ether; Cone conformers; complexation; potassium cation; ab initio calculation
Journal Title
Theochem[웹저널]
Citation Volume
722
ISSN
0166-1280
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/13609
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=NART24174515
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