Conformational study of the structure of 18-thiacrown-6 |
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| Affiliation: | 1. Division of Chemistry, School of Science, University of Phayao, Phayao 56000, Thailand;2. Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand;3. Department of Chemistry, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand;1. Department of Electronic Science, University of Delhi, South Campus, New Delhi 110021, India;2. Department of Electronics, SGTB Khalsa College, University of Delhi, Delhi 110007, India;3. Department of Electronics, Maharaja Agrasen College, University of Delhi, New Delhi 110096, India;1. Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, Henan Province, PR China;2. Department of Biology and Chemistry, City University of Hong Kong, Hong Kong Special Administrative Region;1. National Engineering Research Center for Non-Food Biorefinery, State Key Laboratory of Bioenergy Enzyme Technology, Guangxi Academy of Sciences, Nanning, Guangxi 530007, China;2. Gordon Life Science Institute, 53 South Cottage Road, Belmont, MA 02478, USA |
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| Abstract: | Conformational analysis was performed for 18-thiacrown-6 (18t6) using the CONFLEX method and the MMFF94s force field. Computations were performed for some of the low energy conformations at the HF, B3LYP, CAM-B3LYP, M06, M06L, M062x, M06HF and MP2 levels. The computations were also performed using the DFT-D3 method along with the TPSS and PBE functionals. The study predicted a new C2 conformation as the ground state conformation of 18t6. This new C2 conformation is more stable than the experimentally known solid state conformation by 4.7 kcal/mol at the MP2/6-311G** level. This conformation has all of the SCCS dihedral angles adopt exodentate structure. However, the experimentally known conformation of the solid phase has two of the SCCS dihedral angles violating this exodentate rule. It was concluded that for 18t6 stability a linear dihedral SCCS angle requirement is more important than a gauche CSCC dihedral angle requirement. |
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| Keywords: | Crown ethers Thiacrown ethers 18-Thiacrown-6 Conformational analysis Structure of 18-thiacrown-6 |
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