THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)

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 stud...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	GHIASI,REZA, SADEGHI,NASRIN, JAMEHBOZORGI,SAEID
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2017
Materias:	Insertion reaction Substituent effect Thermodynamic parameters Kinetic parameters
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000200007
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072017000200007
record_format	dspace
spelling	oai:scielo:S0717-970720170002000072017-06-30THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)GHIASI,REZASADEGHI,NASRINJAMEHBOZORGI,SAEID Insertion reaction Substituent effect Thermodynamic parameters Kinetic parameters 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.62 n.2 20172017-06-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000200007en10.4067/S0717-97072017000200007
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Insertion reaction Substituent effect Thermodynamic parameters Kinetic parameters
spellingShingle	Insertion reaction Substituent effect Thermodynamic parameters Kinetic parameters GHIASI,REZA SADEGHI,NASRIN JAMEHBOZORGI,SAEID THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)
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.
author	GHIASI,REZA SADEGHI,NASRIN JAMEHBOZORGI,SAEID
author_facet	GHIASI,REZA SADEGHI,NASRIN JAMEHBOZORGI,SAEID
author_sort	GHIASI,REZA
title	THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)
title_short	THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)
title_full	THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)
title_fullStr	THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)
title_full_unstemmed	THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)
title_sort	theoretical study of the ph3-assisted migration of a coordinated aryl group to a coordinated co in the complexes rhcpi(co)(p-xc6h4)
publisher	Sociedad Chilena de Química
publishDate	2017
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000200007
work_keys_str_mv	AT ghiasireza theoreticalstudyoftheph3assistedmigrationofacoordinatedarylgrouptoacoordinatedcointhecomplexesrhcpicopxc6h4 AT sadeghinasrin theoreticalstudyoftheph3assistedmigrationofacoordinatedarylgrouptoacoordinatedcointhecomplexesrhcpicopxc6h4 AT jamehbozorgisaeid theoreticalstudyoftheph3assistedmigrationofacoordinatedarylgrouptoacoordinatedcointhecomplexesrhcpicopxc6h4
_version_	1714200910080507904

THEORETICAL STUDY OF THE PH3-ASSISTED MIGRATION OF A COORDINATED ARYL GROUP TO A COORDINATED CO IN THE COMPLEXES RhCpI(CO)(p-XC6H4)

Ejemplares similares