A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes
The molecular geometries of the possible conformations of pyruvic acid–water complexes (PA-(H2O)n = 1–4) have been fully optimized at DFT/B3LYP/6-311G++ (d, p) levels of calculation. Among several optimized molecular clusters, we present here the most stable molecular arrangements obtained when one,...
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| Format: | Article |
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Frontiers Media S.A.
2022-05-01
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| Series: | Frontiers in Physics |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2022.901736/full |
| _version_ | 1811231731459555328 |
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| author | Ferid Hammami Noureddine Issaoui |
| author_facet | Ferid Hammami Noureddine Issaoui |
| author_sort | Ferid Hammami |
| collection | DOAJ |
| description | The molecular geometries of the possible conformations of pyruvic acid–water complexes (PA-(H2O)n = 1–4) have been fully optimized at DFT/B3LYP/6-311G++ (d, p) levels of calculation. Among several optimized molecular clusters, we present here the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule. Appropriate topological and geometrical parameters are considered primary indicators of H-bond strength. Atoms in molecules analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds. In large clusters, classical O–H⋅⋅⋅O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. |
| first_indexed | 2024-04-12T10:50:01Z |
| format | Article |
| id | doaj.art-6ccd138b96184811a5d8a2a4d7cf6293 |
| institution | Directory Open Access Journal |
| issn | 2296-424X |
| language | English |
| last_indexed | 2024-04-12T10:50:01Z |
| publishDate | 2022-05-01 |
| publisher | Frontiers Media S.A. |
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| series | Frontiers in Physics |
| spelling | doaj.art-6ccd138b96184811a5d8a2a4d7cf62932022-12-22T03:36:16ZengFrontiers Media S.A.Frontiers in Physics2296-424X2022-05-011010.3389/fphy.2022.901736901736A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water ComplexesFerid Hammami0Noureddine Issaoui1Physics and Chemistry of Materials Laboratory, Department of Physics, Faculty of Sciences, University of Monastir, Monastir, TunisiaLaboratory of Quantum and Statistical Physics, Department of Physics, Faculty of Sciences, University of Monastir, Monastir, TunisiaThe molecular geometries of the possible conformations of pyruvic acid–water complexes (PA-(H2O)n = 1–4) have been fully optimized at DFT/B3LYP/6-311G++ (d, p) levels of calculation. Among several optimized molecular clusters, we present here the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule. Appropriate topological and geometrical parameters are considered primary indicators of H-bond strength. Atoms in molecules analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds. In large clusters, classical O–H⋅⋅⋅O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid.https://www.frontiersin.org/articles/10.3389/fphy.2022.901736/fullpyruvic acidPA–water complexhydrogen bondingDFTAIM |
| spellingShingle | Ferid Hammami Noureddine Issaoui A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes Frontiers in Physics pyruvic acid PA–water complex hydrogen bonding DFT AIM |
| title | A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes |
| title_full | A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes |
| title_fullStr | A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes |
| title_full_unstemmed | A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes |
| title_short | A DFT Study of the Hydrogen Bonded Structures of Pyruvic Acid–Water Complexes |
| title_sort | dft study of the hydrogen bonded structures of pyruvic acid water complexes |
| topic | pyruvic acid PA–water complex hydrogen bonding DFT AIM |
| url | https://www.frontiersin.org/articles/10.3389/fphy.2022.901736/full |
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