mPW1PW91 study for conformational isomers of methylene bridge-monosubstituted tetramethoxycalix[4]arenesopen access
- Authors
- Park, Kwangyong; Son, Ho-Jun; Choe, Jong-In
- Issue Date
- Sep-2014
- Publisher
- 한국공업화학회
- Keywords
- mPW1PW91; Conformer; Methylene bridge-monosubstituted tetramethoxycalix[4]arene
- Citation
- Journal of Industrial and Engineering Chemistry, v.20, no.5, pp 3276 - 3282
- Pages
- 7
- Journal Title
- Journal of Industrial and Engineering Chemistry
- Volume
- 20
- Number
- 5
- Start Page
- 3276
- End Page
- 3282
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/11806
- DOI
- 10.1016/j.jiec.2013.12.009
- ISSN
- 1226-086X
1876-794X
- Abstract
- Structures of ten conformational isomers of methylene bridge-monosubstituted tetramethoxycalix[4]arenes, 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetramethoxy-2-ethylcalix[4]arene (1), and methyl 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetramethoxycalix[4]arene-2-carboxylate (2) were optimized by quantum mechanical mPW1PW91/6-31G(d,p) (hybrid Hartree-Fock density functional) calculations. The total electronic and Gibbs free energies of the various conformations (cone, partial cone, 1,2-alternate, and 1,3-alternate) of 1 and 2 were analyzed. The cone (equatorial) and partial cone (equatorial) conformers were disclosed to be the most stable among all the isomers of 1 and 2. The calculated structures agreed well with the experimental results. The IR spectra were calculated at the mPW1PW91/6-31G(d,p) level for the most stable conformer of each methylene bridge-monosubstituted tetramethoxycalix[4]arene. (C) 2013 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.
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