Temperature effects on the structure and dynamics of the Jahn-Teller distorted Cr2+ ion in aqueous solution: A hybrid QM/MM molecular dynamics simulation

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Authors/Editors

CHINAPONG KRITAYAKORNUPONG

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Publication Details

Author list: Kritayakornupong C., Hannongbua S.

Publisher: Royal Society of Chemistry

Publication year: 2010

Journal: Dalton Transactions (1477-9226)

Volume number: 39

Issue number: 5

Start page: 1176

End page: 1178

Number of pages: 3

ISSN: 1477-9226

eISSN: 1477-9234

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-76749109026&doi=10.1039%2fb918817g&partnerID=40&md5=bbb78749c5b0e3fb2798893ef60cdfac

Languages: English-Great Britain (EN-GB)

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Abstract

The influences of an elevated temperature on the structure and dynamics of the Jahn-Teller distorted [Cr(H2O)6]2+ complex have been studied using an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation, showing that the increased temperature affects the lifetime distortions of the hydrated Cr2+ ion by decreasing the inversion time to 0.5-2 ps. ฉ The Royal Society of Chemistry 2010.

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