Comparative quantum-chemical study of complexes of cyclic ether with ethylene glycol |
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| Authors: | N N Breslavskaya M N Rodnikova I A Solonina S P Dolin T M Val’kovskaya |
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| Institution: | 1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991, Russia
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| Abstract: | The electronic structure and geometry of cyclic ethers??tetrahydrofuran and 1,4-dioxane??and their 1: 1 and 1: 2 complexes with ethylene glycol, as well as their complexes with ethylene glycol dimers, have been studied by density functional theory method at the B3LYP/6-31+G** level. It has been shown that moderate hydrogen bonds are mainly responsible for complex formation. A great number of conformations of the H-bonded complexes have been found. |
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