A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE

The reaction mechanism between cyclopropenylidene and ethylene has been systematically investigated employing the MP2/6-311+G* level of theory to better understand the cyclopropenylidene reactivity with unsaturated hydrocarbons. Geometry optimization, vibrational analysis, and energy property for th...

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Autores principales:	TAN,XIAO JUN, LI,ZHEN, SUN,QIAO, LI,PING, WANG,WEIHUA, WANG,GUORONG
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2012
Materias:	Cyclopropenylidene Ethylene Addition reaction Theoretical study
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000200025
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spelling	oai:scielo:S0717-970720120002000252014-03-10A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENETAN,XIAO JUNLI,ZHENSUN,QIAOLI,PINGWANG,WEIHUAWANG,GUORONG Cyclopropenylidene Ethylene Addition reaction Theoretical study The reaction mechanism between cyclopropenylidene and ethylene has been systematically investigated employing the MP2/6-311+G* level of theory to better understand the cyclopropenylidene reactivity with unsaturated hydrocarbons. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. Energies of all the species are also further refined by the CCSD(T)/6-311+G* single-point calculations. Firstly, one important reaction intermediate (INTa) has been located via a transition state (TSa). After that, the common intermediate (INTb) for the two pathways (1) and (2) has been formed via TSb. At last, two different products possessing three- and four-membered ring characters have been obtained through two reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), a four-membered ring conjugated diene compound has been formed, which is the most favorable reaction to occur from the kinetic and thermodynamic viewpoints.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.57 n.2 20122012-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000200025en10.4067/S0717-97072012000200025
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Cyclopropenylidene Ethylene Addition reaction Theoretical study
spellingShingle	Cyclopropenylidene Ethylene Addition reaction Theoretical study TAN,XIAO JUN LI,ZHEN SUN,QIAO LI,PING WANG,WEIHUA WANG,GUORONG A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE
description	The reaction mechanism between cyclopropenylidene and ethylene has been systematically investigated employing the MP2/6-311+G* level of theory to better understand the cyclopropenylidene reactivity with unsaturated hydrocarbons. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. Energies of all the species are also further refined by the CCSD(T)/6-311+G* single-point calculations. Firstly, one important reaction intermediate (INTa) has been located via a transition state (TSa). After that, the common intermediate (INTb) for the two pathways (1) and (2) has been formed via TSb. At last, two different products possessing three- and four-membered ring characters have been obtained through two reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), a four-membered ring conjugated diene compound has been formed, which is the most favorable reaction to occur from the kinetic and thermodynamic viewpoints.
author	TAN,XIAO JUN LI,ZHEN SUN,QIAO LI,PING WANG,WEIHUA WANG,GUORONG
author_facet	TAN,XIAO JUN LI,ZHEN SUN,QIAO LI,PING WANG,WEIHUA WANG,GUORONG
author_sort	TAN,XIAO JUN
title	A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE
title_short	A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE
title_full	A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE
title_fullStr	A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE
title_full_unstemmed	A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE
title_sort	theoretical study on the mechanism of the addition reaction between cyclopropenylidene and ethylene
publisher	Sociedad Chilena de Química
publishDate	2012
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000200025
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A THEORETICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CYCLOPROPENYLIDENE AND ETHYLENE

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