AI Article Synopsis
- The study uses computational methods to analyze how adding small amounts of water molecules affects the structure and energy of ammonia and related compounds.
- The presence of a few water molecules significantly alters the structures, leading to more complex arrangements as more water is added.
- The research explores how these structural and energetic changes help explain the unusual basicity behavior of ammonia and methylamines when transitioning from gas to liquid environments.
Article Abstract
Computational studies have been used to examine the structural and energetic effects of adding small numbers of water molecules to ammonia, methylamine, dimethylamine, and trimethylamine, and their respective ammoniums ions using the effective fragment potential method. Distinct structural effects with only a few fragment water molecules are revealed. The complexity of structures increases with the number of water fragments with the water fragments forming complex networks. Structural and energetic effects are used to probe the so-called anomalous basicity effect of ammonia and the methylamines on going from the gas phase to aqueous solution.
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| http://dx.doi.org/10.1021/jo011118g | DOI Listing |
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