QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE

The mechanism of addition reaction between germylene and epoxyethane has been investigated with B3LYP/6-311+G* method, geometry optimization, vibrational analysis and energy property for the involved stationary points on the potential energy surface have been calculated. From the surface energy prof...

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Autores principales:	TAN,XIAOJUN, PING,LI, WANG,WEIHUA, YANG,XIULI, ZHENG,GENGXIU
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2010
Materias:	Germylene Epoxyethane Addition reaction Density functional theory (DFT)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100018
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spelling	oai:scielo:S0717-970720100001000182010-04-29QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANETAN,XIAOJUNPING,LIWANG,WEIHUAYANG,XIULIZHENG,GENGXIU Germylene Epoxyethane Addition reaction Density functional theory (DFT) The mechanism of addition reaction between germylene and epoxyethane has been investigated with B3LYP/6-311+G* method, geometry optimization, vibrational analysis and energy property for the involved stationary points on the potential energy surface have been calculated. From the surface energy prof ile, it can be predicted that there are two reaction mechanisms (1) and (2). The first one (1) is germylene attacks the O atom of epoxyethane to form a complex 1 (Com 1), whichis a barrier-free exothermic reaction. Then, Com 1 can isomerize to IM1 via a transition state la(TS1a ), where the potential barrier is 123.7 kJ/mol. Subsequently, IM1 isomerizes to a product Pro 1 viaTS1b with a potential barrier of 58.5 kJ/mol. The other one (2) is germylene attacks the C atom of epoxyethane firstly to form IM2 via a transition state 2a (TS2a), the potential barrier is 171.0 kJ/mol. Then IM2 isomerizes to a product Pro2 via TS2b with a potential barrier of 78.8 kJ/mol. Correspondingly, the reaction energy for the reaction (1) and (2) is -209.0 and -82.9 kJ/mol, respectively. Additionally, the orbital interactions are also discussed for the leading complex.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=S0717-97072010000100018en10.4067/S0717-97072010000100018
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Germylene Epoxyethane Addition reaction Density functional theory (DFT)
spellingShingle	Germylene Epoxyethane Addition reaction Density functional theory (DFT) TAN,XIAOJUN PING,LI WANG,WEIHUA YANG,XIULI ZHENG,GENGXIU QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
description	The mechanism of addition reaction between germylene and epoxyethane has been investigated with B3LYP/6-311+G* method, geometry optimization, vibrational analysis and energy property for the involved stationary points on the potential energy surface have been calculated. From the surface energy prof ile, it can be predicted that there are two reaction mechanisms (1) and (2). The first one (1) is germylene attacks the O atom of epoxyethane to form a complex 1 (Com 1), whichis a barrier-free exothermic reaction. Then, Com 1 can isomerize to IM1 via a transition state la(TS1a ), where the potential barrier is 123.7 kJ/mol. Subsequently, IM1 isomerizes to a product Pro 1 viaTS1b with a potential barrier of 58.5 kJ/mol. The other one (2) is germylene attacks the C atom of epoxyethane firstly to form IM2 via a transition state 2a (TS2a), the potential barrier is 171.0 kJ/mol. Then IM2 isomerizes to a product Pro2 via TS2b with a potential barrier of 78.8 kJ/mol. Correspondingly, the reaction energy for the reaction (1) and (2) is -209.0 and -82.9 kJ/mol, respectively. Additionally, the orbital interactions are also discussed for the leading complex.
author	TAN,XIAOJUN PING,LI WANG,WEIHUA YANG,XIULI ZHENG,GENGXIU
author_facet	TAN,XIAOJUN PING,LI WANG,WEIHUA YANG,XIULI ZHENG,GENGXIU
author_sort	TAN,XIAOJUN
title	QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
title_short	QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
title_full	QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
title_fullStr	QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
title_full_unstemmed	QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE
title_sort	quantum chemical study on the mechanism of the addition reaction between germylene and epoxyethane
publisher	Sociedad Chilena de Química
publishDate	2010
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100018
work_keys_str_mv	AT tanxiaojun quantumchemicalstudyonthemechanismoftheadditionreactionbetweengermyleneandepoxyethane AT pingli quantumchemicalstudyonthemechanismoftheadditionreactionbetweengermyleneandepoxyethane AT wangweihua quantumchemicalstudyonthemechanismoftheadditionreactionbetweengermyleneandepoxyethane AT yangxiuli quantumchemicalstudyonthemechanismoftheadditionreactionbetweengermyleneandepoxyethane AT zhenggengxiu quantumchemicalstudyonthemechanismoftheadditionreactionbetweengermyleneandepoxyethane
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QUANTUM CHEMICAL STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN GERMYLENE AND EPOXYETHANE

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