| dc.contributor | | en-US |
| dc.creator | Ghiasi, Reza | |
| dc.creator | Sadeghi, Nasrin | |
| dc.creator | Jamehbozorgi, Saeid | |
| dc.date | 2017-06-16 | |
| dc.date.accessioned | 2019-04-16T16:43:09Z | |
| dc.date.available | 2019-04-16T16:43:09Z | |
| dc.identifier | https://www.jcchems.com/index.php/JCCHEMS/article/view/185 | |
| dc.identifier.uri | http://revistaschilenas.uchile.cl/handle/2250/42498 | |
| dc.description | We report the results of theoretical mechanistic studies on PH3-assisted migration of a coordinated aryl group to a coordinated CO in the complexes RhCpI(CO) (p-XC6H4). The X-substituent effect on thermodynamic and kinetic parameters was explored. The progress of the reaction was quantitatively studied using the bond orders of the Rh-CO bond, and the percentages of bond cleavage (BCij) of Rh-CO bond at the transition state were described. This theoretical study indicates good relationships between barrier energy (ΔE), bond distances variations (Rh-CO and Rh-Ph), activation energy (ΔH‡) , activation free energy (ΔG‡) values with Hammett constants of X-substituents. Linear relationship between ln(k) and the 103Rh magnetic shielding tensors of the product was explored. | en-US |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | Sociedad Chilena de Química | en-US |
| dc.relation | https://www.jcchems.com/index.php/JCCHEMS/article/view/185/147 | |
| dc.rights | Copyright (c) 2017 Reza Ghiasi, Nasrin Sadeghi, Saeid Jamehbozorgi | en-US |
| dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0 | en-US |
| dc.source | Journal of the Chilean Chemical Society; Vol 62, No 2 (2017): Journal of the Chilean Chemical Society | en-US |
| dc.source | 0717-9707 | |
| dc.subject | Insertion reaction; Substituent effect; Thermodynamic parameters; Kinetic parameters | en-US |
| dc.title | THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RHCPI(CO)(P-XC6H4) | en-US |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion | |
| dc.type | | en-US |
