DOI: 10.1016/j.jcou.2017.08.015
Scopus记录号: 2-s2.0-85028350197
论文题名: Phosphorus ylides as a new class of compounds in CO2 activation: Thermodynamic and kinetic studies
作者: Sabet-Sarvestani H. ; Izadyar M. ; Eshghi H.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2017
卷: 21 起始页码: 459
结束页码: 466
语种: 英语
英文关键词: Carbon dioxide
; CO2 activation
; Kinetic parameter
; Molecular electrostatic potential
; Phosphorus ylides
Scopus关键词: Chains
; Chemical activation
; Electrostatics
; Kinetic parameters
; Kinetics
; Molecular interactions
; Phosphorus
; Carbon dioxide activation
; CO2 activation
; Hyperconjugation effects
; Molecular electrostatic potentials
; Natural bond orbital analysis
; Nucleophilic carbon
; Phosphorous atoms
; Phosphorus ylides
; Carbon dioxide
英文摘要: Phosphorus ylides (P-ylides) including aliphatic or aromatic chains bonded to phosphorous atom and P-ylides containing -NR2 groups are two kinds of P-ylides that are considered in carbon dioxide activation processes. Based on theoretical results an acceptable correlation between the Gibbs energy of the reaction and the minimum of the molecular electrostatic potential (MESP) (Vmin) was obtained. The product of the reaction is P-ylide-CO2 adducts. Because of a more negative character of the Vmin values, these adducts are potentially better organocatalysts than the P-ylides for CO2 transformation. Also, natural bond orbital (NBO) analyses show that hyperconjugation and negative hyperconjugation effects are responsible for the magnitude of the electron density of the bond between nucleophilic carbon and phosphorous atom. These effects have a remarkable influence on the kinetic behavior of P-ylides along the CO2 activation. Finally, it can be concluded that P-ylides containing aliphatic chains such as P(Me)3CH2, P(Et)3CH2 are kinetically and thermodynamically more efficient in CO2 activation than the other ones. © 2017 Elsevier Ltd. All rights reserved. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/52637
Appears in Collections: 影响、适应和脆弱性
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Recommended Citation:
Sabet-Sarvestani H.,Izadyar M.,Eshghi H.. Phosphorus ylides as a new class of compounds in CO2 activation: Thermodynamic and kinetic studies[J]. Journal of CO2 Utilization,2017-01-01,21