Cooperative intramolecular hydrogen bond and conformations of thiocalix[4]arene molecules |
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| Authors: | Kovalenko,V. I.,Chernova,A. V.,Borisoglebskaya,E. I.,Katsyuba,S. A.,Zverev,V. V.,Shagidullin,R. R.,Antipin,I. S.,Solov" eva,S. E.,Stoikov,I. I.,Konovalov,A. I. |
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| Affiliation: | (1) Russian Academy of Sciences, A. E. Arbuzov Institute of Organic and Physical Chemistry of the Kazan Research Center, 8 ul. Akad. Arbuzova, 420088 Kazan, Russian Federation;(2) Kazan State University, 18 ul. Kremlevskaya, 420008 Kazan, Russian Federation |
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| Abstract: | The joint FTIR spectroscopic study and ab initio quantum-chemical calculations (HF/3-21G and PBE/TZ2P methods) showed that thiocalix[4] arene molecules adopt the cone conformation in CCl4 solutions. The weakening of the cooperative intramolecular H bond in thiocalix[4]arenes compared to the corresponding calix[4]arenes can be due to the larger thiocalixarene macrocycle, bifurcated hydrogen bond in it, and electron density transfer from the bridging S atom to the benzene ring. |
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| Keywords: | FTIR spectroscopy ab initio quantum-chemical calculations UV spectroscopy cone conformation cooperative hydrogen bond bifurcated hydrogen bond thiocalix[4]arenes calix[4]arenes |
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