INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY

The reaction mechanism between azacyclopropenylidene and azacyclopropane has been systematically investigated employing the second-order Møller-Plesset perturbation theory (MP2) method to better understand the azacyclopropenylidene reactivity with three-membered ring compound azacyclopropane. Geomet...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	TAN,XIAOJUN, WANG,WEIHUA, LI,PING
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2015
Materias:	Azacyclopropenylidene Azacyclopropane Reaction mechanism MP2
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400006
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072015000400006
record_format	dspace
spelling	oai:scielo:S0717-970720150004000062016-02-23INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDYTAN,XIAOJUNWANG,WEIHUALI,PING Azacyclopropenylidene Azacyclopropane Reaction mechanism MP2 The reaction mechanism between azacyclopropenylidene and azacyclopropane has been systematically investigated employing the second-order Møller-Plesset perturbation theory (MP2) method to better understand the azacyclopropenylidene reactivity with three-membered ring compound azacyclopropane. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. For the first step of this reaction, azacyclopropenylidene can insert into azacyclopropane at its C-N bond to form a spiro intermediate IM. Through the ring-opened step at C-C bond of azacyclopropenylidene fragment, IM can transfer to product P1, which is named as pathway (1). On the other hand, through the H-transferred step and subsequent ring-opened step at C-N bond of azacyclopropenylidene fragment, IM can turn into product P2, which is named as pathway (2). From the thermodynamics viewpoint, the P2 is the dominating product. From the kinetic viewpoint, the pathway (1) of formation to P1 is primary.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.60 n.4 20152015-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400006en10.4067/S0717-97072015000400006
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Azacyclopropenylidene Azacyclopropane Reaction mechanism MP2
spellingShingle	Azacyclopropenylidene Azacyclopropane Reaction mechanism MP2 TAN,XIAOJUN WANG,WEIHUA LI,PING INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY
description	The reaction mechanism between azacyclopropenylidene and azacyclopropane has been systematically investigated employing the second-order Møller-Plesset perturbation theory (MP2) method to better understand the azacyclopropenylidene reactivity with three-membered ring compound azacyclopropane. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. For the first step of this reaction, azacyclopropenylidene can insert into azacyclopropane at its C-N bond to form a spiro intermediate IM. Through the ring-opened step at C-C bond of azacyclopropenylidene fragment, IM can transfer to product P1, which is named as pathway (1). On the other hand, through the H-transferred step and subsequent ring-opened step at C-N bond of azacyclopropenylidene fragment, IM can turn into product P2, which is named as pathway (2). From the thermodynamics viewpoint, the P2 is the dominating product. From the kinetic viewpoint, the pathway (1) of formation to P1 is primary.
author	TAN,XIAOJUN WANG,WEIHUA LI,PING
author_facet	TAN,XIAOJUN WANG,WEIHUA LI,PING
author_sort	TAN,XIAOJUN
title	INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY
title_short	INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY
title_full	INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY
title_fullStr	INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY
title_full_unstemmed	INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY
title_sort	insights into the reaction mechanism between azacyclopropenylidene and azacyclopropane: a theoretical study
publisher	Sociedad Chilena de Química
publishDate	2015
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000400006
work_keys_str_mv	AT tanxiaojun insightsintothereactionmechanismbetweenazacyclopropenylideneandazacyclopropaneatheoreticalstudy AT wangweihua insightsintothereactionmechanismbetweenazacyclopropenylideneandazacyclopropaneatheoreticalstudy AT liping insightsintothereactionmechanismbetweenazacyclopropenylideneandazacyclopropaneatheoreticalstudy
_version_	1718445542727483392

INSIGHTS INTO THE REACTION MECHANISM BETWEEN AZACYCLOPROPENYLIDENE AND AZACYCLOPROPANE: A THEORETICAL STUDY

Ejemplares similares