Mechanism of CO2 Fixation by IrI–X Bonds (X = OH, OR, N, C) (Eur. J. Inorg. Chem. 28/2015). Issue 28 (9th October 2015)

• Record Type: Journal Article
• Authors: Vummaleti, Sai Vikrama Chaitanya; Talarico, Giovanni; Nolan, Steven P.; Cavallo, Luigi; Poater, Albert
• Is Part Of: European journal of inorganic chemistry. Issue 28(2015)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2015-10-09
• Subjects: Density functional calculations -- Homogeneous catalysis -- Green chemistry -- Iridium -- Carbon dioxide fixation; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201590112
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract : The cover picture shows CO2 fixation taking place easily through dimerization of Ir‐based complexes. However, here, density functional theory (DFT) calculations reconfirm that the former CO2 insertion into an Ir–O bond is the rate‐determining step, in contradiction with previous DFT calculations but in agreement with previous experiments by Prof. Nolan and co‐workers. The most exciting point of the paper is that by DFT calculations the door is opened to test new experimental pathways of CO2 insertion in iridium–X bonds (where X = O, N, or C). Details are discussed in the article by L. Cavallo, A. Poater et al. onp. 4653 ff . For more on the story behind the cover research, see theCover Profile .