On the role of water in the hydrogen bond network in DESs: an ab initio molecular dynamics and quantum mechanical study on the urea–betaine system
2020; Royal Society of Chemistry; Volume: 23; Issue: 3 Linguagem: Inglês
10.1039/d0cp06078j
ISSN1463-9084
AutoresRenato Contreras, Lucas Lodeiro, Nicolás Rozas-Castro, Rodrigo Ormazábal‐Toledo,
Tópico(s)Photochemistry and Electron Transfer Studies
ResumoWe herein report an ab initio molecular dynamics study on a natural DES composed of urea and betaine in a 3 : 2 ratio, as a test case for evaluating the water effect.
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