Density Functional Investigation of the Water Oxidation by Iron Complexes Based on Tetradentate Nitrogen Ligands
Yazarlar (2)
Prof. Dr. Emine Esra KASAPBAŞI İstanbul Aydın Üniversitesi, Türkiye
Myung Hwan Whangbo Nc State University, Amerika Birleşik Devletleri
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Inorganic Chemistry (Q4) | ||
| Dergi ISSN | 0020-1669 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SSCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Cilt / Sayı / Sayfa | 51 / 20 / 10850–10855 | DOI | 10.1021/ic3013359 |
| Makale Linki | https://pubs.acs.org/doi/10.1021/ic3013359 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
|
||
| Özet |
| Recently it was discovered that the iron coordination complex LN4Fe(II)(OTf)2 (1) (LN4 = neutral tetraazadendate ligand and OTf = OSO2CF3) and its analogues are efficient water oxidizing catalysts (WOCs) in aqueous acidic solution with excess amount of ceric(IV) ammonium nitrate (CAN), [Ce(IV)(NO3)6](NH4)2, as sacrificial oxidants. The probable mechanism of water oxidation by these catalysts was explored on the basis of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations for 1 as a representative WOC. We examined the conversion of 1 to the resting intermediate [LN4Fe(IV)(O)(OH2)]2+ [2(IV)] as well as two catalytic cycles involving 2(IV): one proposed by Fillol et al. [Nat. Chem. 2011, 3, 1] in which the Fe oxidation states of the intermediate species vary from +2 to +5, and the alternative cycle in which they remain constant at +4. In addition, we investigated the role of the sacrificial … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 20 |
| Scopus | 20 |
| Google Scholar | 27 |