CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY

The potential energy surfaces for the Y+CO2 and Y++CO2 reactions have been investigated by using the DFT (B3LYP/ECP/6-31 l+G*) level of theory. Both ground and excited state potential energy surfaces are discussed. The present results show that the reaction mechanism is an insertion mechanism along...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	HAN,DE-MAN, DAI,GUO-LIANG, YAN,ZHEN-ZHONG, WANG,CHUAN-FENG, ZHONG,AI-GUO
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2010
Materias:	DFT theory Potential energy surface Intersystem Yttrium
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100029
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072010000100029
record_format	dspace
spelling	oai:scielo:S0717-970720100001000292010-04-29CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDYHAN,DE-MANDAI,GUO-LIANGYAN,ZHEN-ZHONGWANG,CHUAN-FENGZHONG,AI-GUO DFT theory Potential energy surface Intersystem Yttrium The potential energy surfaces for the Y+CO2 and Y++CO2 reactions have been investigated by using the DFT (B3LYP/ECP/6-31 l+G*) level of theory. Both ground and excited state potential energy surfaces are discussed. The present results show that the reaction mechanism is an insertion mechanism along the C-O bond activation branch. The reaction of Y atom with CO2 was shown to occur preferentially on the doublet PES throughout the reaction process. As for the reaction between Y+cation with CO2, it involves potential energy curve-crossing which dramatically affects reaction mechanism. Due to the intersystem crossing existing in the reaction process of Y+with CO2, the intermediate (OY(η2CO))+ may not form. This mechanism is different from that of Y + CO2 system. All our theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.55 n.1 20102010-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100029en10.4067/S0717-97072010000100029
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	DFT theory Potential energy surface Intersystem Yttrium
spellingShingle	DFT theory Potential energy surface Intersystem Yttrium HAN,DE-MAN DAI,GUO-LIANG YAN,ZHEN-ZHONG WANG,CHUAN-FENG ZHONG,AI-GUO CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY
description	The potential energy surfaces for the Y+CO2 and Y++CO2 reactions have been investigated by using the DFT (B3LYP/ECP/6-31 l+G*) level of theory. Both ground and excited state potential energy surfaces are discussed. The present results show that the reaction mechanism is an insertion mechanism along the C-O bond activation branch. The reaction of Y atom with CO2 was shown to occur preferentially on the doublet PES throughout the reaction process. As for the reaction between Y+cation with CO2, it involves potential energy curve-crossing which dramatically affects reaction mechanism. Due to the intersystem crossing existing in the reaction process of Y+with CO2, the intermediate (OY(η2CO))+ may not form. This mechanism is different from that of Y + CO2 system. All our theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction.
author	HAN,DE-MAN DAI,GUO-LIANG YAN,ZHEN-ZHONG WANG,CHUAN-FENG ZHONG,AI-GUO
author_facet	HAN,DE-MAN DAI,GUO-LIANG YAN,ZHEN-ZHONG WANG,CHUAN-FENG ZHONG,AI-GUO
author_sort	HAN,DE-MAN
title	CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY
title_short	CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY
title_full	CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY
title_fullStr	CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY
title_full_unstemmed	CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY
title_sort	carbon dioxide activation by y atom and y+ cation in the gas phase: a density functional theoretical study
publisher	Sociedad Chilena de Química
publishDate	2010
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100029
work_keys_str_mv	AT handeman carbondioxideactivationbyyatomandycationinthegasphaseadensityfunctionaltheoreticalstudy AT daiguoliang carbondioxideactivationbyyatomandycationinthegasphaseadensityfunctionaltheoreticalstudy AT yanzhenzhong carbondioxideactivationbyyatomandycationinthegasphaseadensityfunctionaltheoreticalstudy AT wangchuanfeng carbondioxideactivationbyyatomandycationinthegasphaseadensityfunctionaltheoreticalstudy AT zhongaiguo carbondioxideactivationbyyatomandycationinthegasphaseadensityfunctionaltheoreticalstudy
_version_	1718445422879440896

CARBON DIOXIDE ACTIVATION BY Y ATOM AND Y+ CATION IN THE GAS PHASE: A DENSITY FUNCTIONAL THEORETICAL STUDY

Ejemplares similares