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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 |
| Institution: | (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 |
| Abstract: | The joint FTIR spectroscopic study and ab initio quantum-chemical calculations (HF/3-21G and PBE/TZ2P methods) showed that thiocalix4] arene molecules adopt the cone conformation in CCl4 solutions. The weakening of the cooperative intramolecular H bond in thiocalix4]arenes compared to the corresponding calix4]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. |
| 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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