QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3)
To further reveal the reactivity of cyclopropenylidene with R-H compounds, mechanisms of four reactions between cyclopropenylidene and R-H (R=F, OH, NH2, CH3) have been systematically investigated employing the second-order Møller-Plesset perturbation theory (MP2) method. Geometry optimization, vibr...
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| Lenguaje: | English |
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Sociedad Chilena de Química
2013
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oai:scielo:S0717-970720130004000682014-09-02QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3)JING,YINGLIU,HUIWANG,HAILONGYU,YANGTAN,XIAOJUNCHEN,YUNGANGZHANG,YONGLINGGU,JINSONG Carbene Cyclopropenylidene Reaction mechanism MP2 method To further reveal the reactivity of cyclopropenylidene with R-H compounds, mechanisms of four reactions between cyclopropenylidene and R-H (R=F, OH, NH2, CH3) have been systematically investigated employing the second-order Møller-Plesset perturbation theory (MP2) method. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. All the mechanisms of four reactions are identical to each other. Based on the calculated results, there are three steps (step a, b, and c) along the reaction between cyclopropenylidene and R-H. For the first step, cyclopropenylidene is inserted into R-H to form an three-membered ring intermediate. For the second step, the three-membered ring is opened to form a carbene intermediate. With regard to the third step, it is H-transfered processes, the ultimate product is alkyne.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.58 n.4 20132013-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400068en10.4067/S0717-97072013000400068 |
| institution |
Scielo Chile |
| collection |
Scielo Chile |
| language |
English |
| topic |
Carbene Cyclopropenylidene Reaction mechanism MP2 method |
| spellingShingle |
Carbene Cyclopropenylidene Reaction mechanism MP2 method JING,YING LIU,HUI WANG,HAILONG YU,YANG TAN,XIAOJUN CHEN,YUNGANG ZHANG,YONGLING GU,JINSONG QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3) |
| description |
To further reveal the reactivity of cyclopropenylidene with R-H compounds, mechanisms of four reactions between cyclopropenylidene and R-H (R=F, OH, NH2, CH3) have been systematically investigated employing the second-order Møller-Plesset perturbation theory (MP2) method. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. All the mechanisms of four reactions are identical to each other. Based on the calculated results, there are three steps (step a, b, and c) along the reaction between cyclopropenylidene and R-H. For the first step, cyclopropenylidene is inserted into R-H to form an three-membered ring intermediate. For the second step, the three-membered ring is opened to form a carbene intermediate. With regard to the third step, it is H-transfered processes, the ultimate product is alkyne. |
| author |
JING,YING LIU,HUI WANG,HAILONG YU,YANG TAN,XIAOJUN CHEN,YUNGANG ZHANG,YONGLING GU,JINSONG |
| author_facet |
JING,YING LIU,HUI WANG,HAILONG YU,YANG TAN,XIAOJUN CHEN,YUNGANG ZHANG,YONGLING GU,JINSONG |
| author_sort |
JING,YING |
| title |
QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3) |
| title_short |
QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3) |
| title_full |
QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3) |
| title_fullStr |
QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3) |
| title_full_unstemmed |
QUANTUM MECHANICAL STUDY OF THE INSERTION REACTION BETWEEN CYCLOPROPENYLIDENE WITH R-H (R=F, OH, NH2, CH3) |
| title_sort |
quantum mechanical study of the insertion reaction between cyclopropenylidene with r-h (r=f, oh, nh2, ch3) |
| publisher |
Sociedad Chilena de Química |
| publishDate |
2013 |
| url |
http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400068 |
| work_keys_str_mv |
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| _version_ |
1718445508379279360 |