Reaction of CH3CHO with Y+: A density functional theoretical study
The reaction mechanism of the Y + cation with CH 3 CHO has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show th...
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| Veröffentlicht in: | Russian Journal of Physical Chemistry A 2014-07, Vol.88 (7), p.1158-1165 |
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| container_title | Russian Journal of Physical Chemistry A |
| container_volume | 88 |
| creator | Wang, Chuan-Feng Dai, Guo-Liang |
| description | The reaction mechanism of the Y
+
cation with CH
3
CHO has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH
3
CHO-metal complex followed by C-C, aldehyde C-H, methyl C-H and C-O activation. These reactions can lead to four different products (Y
+
CH
4
+ CO, Y
+
CO + CH
4
, Y
+
COCH
2
+ H
2
and Y
+
O + C
2
H
4
). The minimum energy reaction path is found to involve the spin inversion in the different reaction steps, this potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. |
| doi_str_mv | 10.1134/S0036024414070097 |
| format | Article |
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+
cation with CH
3
CHO has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH
3
CHO-metal complex followed by C-C, aldehyde C-H, methyl C-H and C-O activation. These reactions can lead to four different products (Y
+
CH
4
+ CO, Y
+
CO + CH
4
, Y
+
COCH
2
+ H
2
and Y
+
O + C
2
H
4
). The minimum energy reaction path is found to involve the spin inversion in the different reaction steps, this potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction.</description><identifier>ISSN: 0036-0244</identifier><identifier>EISSN: 1531-863X</identifier><identifier>DOI: 10.1134/S0036024414070097</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Chemistry ; Chemistry and Materials Science ; Physical Chemistry ; Structure of Matter and Quantum Chemistry</subject><ispartof>Russian Journal of Physical Chemistry A, 2014-07, Vol.88 (7), p.1158-1165</ispartof><rights>Pleiades Publishing, Ltd. 2014</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c288t-85542f0182a850f0bf729f5433780a061b95643b7839a6b503ac850d2819eab13</citedby><cites>FETCH-LOGICAL-c288t-85542f0182a850f0bf729f5433780a061b95643b7839a6b503ac850d2819eab13</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0036024414070097$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0036024414070097$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Wang, Chuan-Feng</creatorcontrib><creatorcontrib>Dai, Guo-Liang</creatorcontrib><title>Reaction of CH3CHO with Y+: A density functional theoretical study</title><title>Russian Journal of Physical Chemistry A</title><addtitle>Russ. J. Phys. Chem</addtitle><description>The reaction mechanism of the Y
+
cation with CH
3
CHO has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH
3
CHO-metal complex followed by C-C, aldehyde C-H, methyl C-H and C-O activation. These reactions can lead to four different products (Y
+
CH
4
+ CO, Y
+
CO + CH
4
, Y
+
COCH
2
+ H
2
and Y
+
O + C
2
H
4
). The minimum energy reaction path is found to involve the spin inversion in the different reaction steps, this potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction.</description><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Physical Chemistry</subject><subject>Structure of Matter and Quantum Chemistry</subject><issn>0036-0244</issn><issn>1531-863X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LxDAQhoMoWFd_gLfcpTqTjzb1tha1wsKCH6CnkraJ22VtJUmR_ntb15vgaQbe5xmYl5BzhEtELq6eAHgCTAgUkAJk6QGJUHKMVcJfD0k0x_GcH5MT77cAYkYjcvNodB3avqO9pXnB82JNv9qwoW8X13RJG9P5NozUDt0PpXc0bEzvTGjrafdhaMZTcmT1zpuz37kgL3e3z3kRr9b3D_lyFddMqRArKQWzgIppJcFCZVOWWSk4TxVoSLDKZCJ4lSqe6aSSwHU9gQ1TmBldIV8Q3N-tXe-9M7b8dO2HdmOJUM4llH9KmBy2d_zEdu_Gldt-cNMb_h_pGxKyW3c</recordid><startdate>20140701</startdate><enddate>20140701</enddate><creator>Wang, Chuan-Feng</creator><creator>Dai, Guo-Liang</creator><general>Pleiades Publishing</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20140701</creationdate><title>Reaction of CH3CHO with Y+: A density functional theoretical study</title><author>Wang, Chuan-Feng ; Dai, Guo-Liang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c288t-85542f0182a850f0bf729f5433780a061b95643b7839a6b503ac850d2819eab13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Physical Chemistry</topic><topic>Structure of Matter and Quantum Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Chuan-Feng</creatorcontrib><creatorcontrib>Dai, Guo-Liang</creatorcontrib><collection>CrossRef</collection><jtitle>Russian Journal of Physical Chemistry A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Chuan-Feng</au><au>Dai, Guo-Liang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Reaction of CH3CHO with Y+: A density functional theoretical study</atitle><jtitle>Russian Journal of Physical Chemistry A</jtitle><stitle>Russ. J. Phys. Chem</stitle><date>2014-07-01</date><risdate>2014</risdate><volume>88</volume><issue>7</issue><spage>1158</spage><epage>1165</epage><pages>1158-1165</pages><issn>0036-0244</issn><eissn>1531-863X</eissn><abstract>The reaction mechanism of the Y
+
cation with CH
3
CHO has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ECP/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH
3
CHO-metal complex followed by C-C, aldehyde C-H, methyl C-H and C-O activation. These reactions can lead to four different products (Y
+
CH
4
+ CO, Y
+
CO + CH
4
, Y
+
COCH
2
+ H
2
and Y
+
O + C
2
H
4
). The minimum energy reaction path is found to involve the spin inversion in the different reaction steps, this potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0036024414070097</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0036-0244 |
| ispartof | Russian Journal of Physical Chemistry A, 2014-07, Vol.88 (7), p.1158-1165 |
| issn | 0036-0244 1531-863X |
| language | eng |
| recordid | cdi_crossref_primary_10_1134_S0036024414070097 |
| source | SpringerNature Journals |
| subjects | Chemistry Chemistry and Materials Science Physical Chemistry Structure of Matter and Quantum Chemistry |
| title | Reaction of CH3CHO with Y+: A density functional theoretical study |
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