| Autor: |
Solomonov, Boris N., Khisamiev, Mansur B., Yagofarov, Mikhail I. |
| Předmět: |
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| Zdroj: |
Liquids (2673-8015); Sep2024, Vol. 4 Issue 3, p624-631, 8p |
| Abstrakt: |
In this work, an approach to the calculation of hydrogen bonding enthalpies is proposed. It employs the correlation proposed by M.H. Abraham, establishing the connection between the equilibrium constant (KHB) and acidity ( α 2 H ) and basicity ( β 2 H ) parameters: log KHB = 7.354 · α 2 H · β 2 H − 1.099. Hydrogen bonding enthalpy (ΔHBH) is found using the compensation relationship with Gibbs energy (ΔHBG): ΔHBG = 0.66 · ΔHBH + 2.5 kJ·mol−1. This relationship enables the calculation of the enthalpy, Gibbs energy and entropy of hydrogen bonding. The validity of this approach was tested against 122 experimental hydrogen bonding enthalpies values available from the literature. The root mean square deviation and average deviation equaled 1.6 kJ·mol−1 and 0.5 kJ·mol−1, respectively. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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