Proper and improper hydrogen bonds in liquid water
| Autor: | V. P. Voloshin, Yu. I. Naberukhin |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Quantitative Biology::Biomolecules
Mechanical bond Chemistry Low-barrier hydrogen bond 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences Bond order Quadruple bond 0104 chemical sciences Inorganic Chemistry Chemical bond Covalent bond Chemical physics Materials Chemistry Physical and Theoretical Chemistry Bond energy 0210 nano-technology Bond order potential |
| Zdroj: | Journal of Structural Chemistry. 57:497-506 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | The total lifetime distributions for hydrogen bonds in snapshots of molecular dynamics simulations of water serve as a basis to identify a class of proper hydrogen bonds. Proper bonds emerge and break up when restructuring the surrounding area of the hydrogen bond networkwhich weakly depend on the properties of this individual bond, i.e., almost randomly. Therefore, the distribution of the bond lifetimes is described by an exponential function similar to the distribution of the mean free path time in gas. It is shown that proper hydrogen bonds are strong, long-lived, and tetrahedrally oriented bonds. They account for about 80% of the bonds in each snapshot. Thus, these bonds form the basis or framework of the hydrogen bond network of water. The other, improper bonds have a substantially shorter lifetime; these are weak, bifurcated, and quickly switching bonds. |
| Databáze: | OpenAIRE |
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