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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 11
BKCSDE 29(11)
November 20, 2008 

DFT Conformational Study of the Monomethoxycalix[5]arene
Kwangho Kim, Sang Hyun Lee, Jong In Choe
DFT, B3LYP/6-31+G(d,p), Methoxycalix[5]arene, Conformer, Hydrogen bond
In this study, we have performed DFT calculations to investigate the conformational characteristics and the hydrogen bonds of the monomethyl ether of p-tert-butylcalix[5]arene (1: 5,11,17,23,29-Penta-tert-butyl-31- methoxy-32,33,34,35-tetrahydroxycalix[5]arene). The structures of different conformers of 1 were optimized by using B3LYP/6-31+G(d,p) method. The relative stability of the various conformers of 1 is in the following order: 2,3-alternate (most stable) > 1-partial-cone ~ 1,2-alternate > cone > 2-partial-cone > 3-partial-cone ~ 2,4- alternate ~ 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the monomethoxy-t-butylcalix[5]arene (1) are the number of the intramolecular hydrogen bonds.
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