Computational Study of the Conformations of Syn- and Anti-Phenylquinazoline Calix[4]Arene Diether
- Authors
- Chang, Suk-Kyu; Cho, Yoonha; Choe, Jong-In
- Issue Date
- Aug-2013
- Publisher
- AMER SCIENTIFIC PUBLISHERS
- Keywords
- MM; mPW1PW91; Conformer; Atropisomer; Phenylquinazoline Calix[4]Arene Diether
- Citation
- JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, v.10, no.8, pp 1701 - 1705
- Pages
- 5
- Journal Title
- JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
- Volume
- 10
- Number
- 8
- Start Page
- 1701
- End Page
- 1705
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/14416
- DOI
- 10.1166/jctn.2013.3112
- ISSN
- 1546-1955
1546-1963
- Abstract
- The structures of the various conformers of syn- and anti-phenylquinazoline calix[4]arene diether (1) were optimized using molecular mechanics (MM+) and mPW1PW91/6-31G(d, p) (hybrid HF-DF) calculation methods. We analyzed the total energies and the differences in the energies of the five conformers [CONE(syn), PC(syn), 1,3-A(syn), PC(anti), 1,2-A(anti)] of the syn- and anti-atropisomers of 1. For the syn-atropisomer of 1, the 1,3-A conformer was calculated to be the most stable in the MM+ calculation, which accords with its crystal structure. The syn-1(CONE) conformer was calculated to be the most stable in the mPW1PW91 calculation, which agrees with the experimental structure in solution. For the anti-atropisomer of 1, the 1,2-A conformer was calculated to be the most stable by both the MM+ and mPW1PW91 calculation methods, which correlates very well with the experimental crystal structure of anti-1.
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