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DFT Conformational Study of Calix[6]arene: Hydrogen Bond

Authors
Kim, KwanghoChoe, Jong-In
Issue Date
Apr-2009
Publisher
WILEY-V C H VERLAG GMBH
Keywords
DFT; MPW1PW91; Calix[6]arene; Conformer; Hydrogen bond
Citation
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.30, no.4, pp 837 - 845
Pages
9
Journal Title
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Volume
30
Number
4
Start Page
837
End Page
845
URI
https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/65274
DOI
10.5012/bkcs.2009.30.4.837
ISSN
0253-2964
1229-5949
Abstract
We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the calix[6]arene (1) and p-tert-butylcalix[6]arene (2). The structures of various conformers of I were optimized by using the B3LYP/6-31G(d,p) and /6-31+G(d,p) methods followed by single point calculation of MPW1PW91/6-3 1 G(d,p). The relative stability of the conformers of I is in the following order: cone (pinched. most stable) > partial-cone > cone (winged) similar to 1,2-alternate similar to 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of different conformers of 2 were optimized by using the B3LYP/6-31G(d,p) method followed by single point calculation of MPW1PW91/6-31G(d,p). The relative stability of the conformers of 2 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate similar to partial-cone > 1,2,3-alternate > 1,3,5atternate > 1,3-alternate. One of the important factors affecting the relative stabilities of the various conformers of the I and 2 is the number and strength of the intramolecular hydrogen bonds.
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