Entropic corrections for the evaluation of the catalytic activity in the Al(iii) catalysed formation of cyclic carbonates from CO2 and epoxides. Issue 19 (13th September 2019)

• Record Type: Journal Article
• Authors: González-Fabra, Joan; Castro-Gómez, Fernando; Sameera, W. M. C.; Nyman, Gunnar; Kleij, Arjan W.; Bo, Carles
• Is Part Of: Catalysis science & technology. Volume 9:Issue 19(2019)
• Page Start: 5433
• Page End: 5440
• Publication Date: 2019-09-13
• Subjects: Catalysis -- Periodicals; 541.395
• DOI: 10.1039/c9cy01285k
• Languages: English
• ISSNs: 2044-4753

Abstract

Abstract : Entropic corrections are found to be crucial for evaluating the catalytic performance in solution for the reaction of CO2 with epoxides. Abstract : The reaction mechanism for formation of cyclic carbonates from CO2 and 1, 2-epoxyhexane catalyzed by an [Al(amino-triphenolate)]/NBu4 I binary system has been investigated by using density functional theory (DFT) based methods. A monometallic mechanism is proposed and the main steps of the reaction are described in detail. The energetic span model (δ E ) was used to theoretically determine the turnover frequencies (TOFs) of the catalytic cycle and to evaluate the efficiency of the aluminum complex in mediating the CO2 addition reaction. Our findings indicate that entropy changes in solution must be included in order to compute the TOF values in line with the experimental results.