A DFT Study on the Electronic and Redox Properties of [PW 11 O 39 (ReN)]  n – ( n  = 3, 4, 5) and [PW 11 O 39 (OsN)] 2– | Zendy

Yan LiKai | Zendy; Dou Zhuo | Zendy; Guan Wei | Zendy; Shi ShaoQing | Zendy; Su ZhongMin | Zendy

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A DFT Study on the Electronic and Redox Properties of [PW 11 O 39 (ReN)] n – ( n = 3, 4, 5) and [PW 11 O 39 (OsN)] 2–

Author(s) -

Yan LiKai,

Dou Zhuo,

Guan Wei,

Shi ShaoQing,

Su ZhongMin

Publication year - 2006

Publication title -

european journal of inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.667

H-Index - 136

eISSN - 1099-0682

pISSN - 1434-1948

DOI - 10.1002/ejic.200600720

Subject(s) - chemistry , osmium , polyoxometalate , rhenium , redox , homo/lumo , transition metal , crystallography , electronic structure , inorganic chemistry , computational chemistry , catalysis , ruthenium , molecule , organic chemistry

DFT calculations were carried out to investigate the electronic and redox properties of nitrido‐functionalized polyoxometalate species, [PW 11 O 39 (ReN)] n – ( n = 3, 4, 5) and [PW 11 O 39 (OsN)] 2– . The rhenium‐ and osmium‐nitrido effectively modify the electronic properties. The LUMOs in fully oxidized [PW 11 O 39 (ReN)] 3– and [PW 11 O 39 (OsN)] 2– are mainly concentrated on the Re and Os centers. The high‐valent transition metals Re and Os modify the components and energies of the LUMO. The LUMO energies of [PW 11 O 39 (ReN)] 3– and [PW 11 O 39 (OsN)] 2– are lower than that of related Keggin [PW 12 O 40 ] 3– . In addition, Re centers will prefer to accept the electrons in the first and second reduced process of fully oxidized [PW 11 O 39 (ReN)] 3– . (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

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