An equilibrium isotope effect due to a strong hydrogen bond
| Autor: | Lv-Bing Yuan, Jinzhi Jiang, Hai Xu, Shi-An Zhong, Siqi Zhao, Han Wu, Martin Saunders, Mario J. Molina, Ting Luo, Wenjie Liang, Yin Chen |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Force constant 010405 organic chemistry Chemistry Hydrogen bond General Physics and Astronomy Electronic structure 010402 general chemistry 01 natural sciences Aldehyde 0104 chemical sciences Deuterium Group (periodic table) Kinetic isotope effect Physical chemistry Physical and Theoretical Chemistry Equilibrium constant |
| Zdroj: | Chemical Physics Letters. 713:117-120 |
| ISSN: | 0009-2614 |
| Popis: | The mono deuterium equilibrium isotope effect (EIE) for the exchange of hydroxyl deuterons and protons on 2-hydroxyl and 4-hydroxyl of 2, 4-dihydroxybenzaldehyade were calculated theoretically and also measured with NMR. The equilibrium constant (Keq = 1.108) was predicted using the geometry and vibrational force constants derived from electronic structure theory followed by the program THERMISTP, which is highly consistent with the NMR results (experimental Keq = 1.081 and Keq = 1.066), indicating the formation of the strong hydrogen bond between 2-hydroxyl and the aldehyde group. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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