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,...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2022-05-01
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| Series: | Frontiers in Physics |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2022.901736/full |