Hydration study of MgSO4 using different theoretical and model approaches. ¿is there a proton transfer?

Autor:	Leonardo Di G. Sigalotti, Miguel Fernández, Fernando Ruette, Jaime Klapp
Rok vydání:	2018
Předmět:	Materials science 010304 chemical physics Proton Solvation General Physics and Astronomy Ion pairs 010402 general chemistry 01 natural sciences 0104 chemical sciences Chemical physics 0103 physical sciences SULFATE ION Molecule Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 713:39-45
ISSN:	0009-2614
Popis:	A controversy about a proton transfer (PT) from a water molecule to the sulfate ion is presented in theoretical studies of isolated MgSO4·6H2O systems in the forms of contact (CIP) and solvent-share (SIP) ion pairs. Calculations with different methods and basis sets were performed without and with solvation. The results show that a PT may occur in a system without solvation; however, the no proton transfer (NPT) structure is also stable. The formation of either PT or NPT depends on the starting location and orientation of the sixth water molecule. In particular, we find that solvation favors NPT formation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e6fca32c588f79dbaf84a5bd8cafed6f https://doi.org/10.1016/j.cplett.2018.10.018 Zobrazit plný text záznamu Full Text from ScienceDirect