Theoretical study of the radical–radical reactions between HOCH2OO and OH
The reaction mechanism of HOCH 2 OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the major products are HCOOH + H 2 O + O( 1 D), which are produced from the adduct 1 im2 by s...
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| Veröffentlicht in: | Theoretical chemistry accounts 2022-08, Vol.141 (8), Article 41 |
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| creator | Si, Hongyan Xiang, Tiancheng |
| description | The reaction mechanism of HOCH
2
OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the major products are HCOOH + H
2
O + O(
1
D), which are produced from the adduct
1
im2 by surmounting an energy barrier of 109.0 kJ mol
−1
. On the triplet PES, the calculational results indicated a minimal energy path that begins from a barrierless addition of HOCH
2
OO to OH, generating the adduct
3
im2, followed by a H transfer from
3
im2, which results in the formation of H
2
CO + H
2
O + O
2
(
3
P). The rate constants of four channels were calculated in the temperature range of 200–1000 K. The results show that the title reaction mainly occurs on the singlet PES and the dominant products are HCOOH + H
2
O + O(
1
D) in the calculating temperature range. The H
2
CO + H
2
O + O
2
(
3
P) should be the minor products at high temperature. |
| doi_str_mv | 10.1007/s00214-022-02900-x |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2695504250</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2695504250</sourcerecordid><originalsourceid>FETCH-LOGICAL-c200t-440170fd6c4d9daf948826152d80f09631003b28dd4c3ef89712caa0afb508973</originalsourceid><addsrcrecordid>eNp9UEFOwzAQtBBIlMIHOFniHFhvnMQ5oggIolIuReJmubFNW5Wk2K5ob_yBH_ISXFKJG4fVzq5mZrVDyCWDawZQ3HgAZDwBxFglQLI9IiPGU0wQU358wEKwl1Ny5v0SIh-zYkSepnPTOxMWrVpRHzZ6R3tLw9xQp_R--f35dUDUGdWGRd95OjPhw5iO1k1VY9NQ1Wna1OfkxKqVNxeHPibP93fTqk4mzcNjdTtJWgQICefACrA6b7kutbIlFwJzlqEWYKHM0_hROkOhNW9TY0VZMGyVAmVnGcQpHZOrwXft-veN8UEu-43r4kmJeZllwDGDyMKB1bree2esXLvFm3I7yUDuQ5NDaDImIX9Dk9soSgeRj-Tu1bg_639UP0zUbtg</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2695504250</pqid></control><display><type>article</type><title>Theoretical study of the radical–radical reactions between HOCH2OO and OH</title><source>SpringerNature Journals</source><creator>Si, Hongyan ; Xiang, Tiancheng</creator><creatorcontrib>Si, Hongyan ; Xiang, Tiancheng</creatorcontrib><description>The reaction mechanism of HOCH
2
OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the major products are HCOOH + H
2
O + O(
1
D), which are produced from the adduct
1
im2 by surmounting an energy barrier of 109.0 kJ mol
−1
. On the triplet PES, the calculational results indicated a minimal energy path that begins from a barrierless addition of HOCH
2
OO to OH, generating the adduct
3
im2, followed by a H transfer from
3
im2, which results in the formation of H
2
CO + H
2
O + O
2
(
3
P). The rate constants of four channels were calculated in the temperature range of 200–1000 K. The results show that the title reaction mainly occurs on the singlet PES and the dominant products are HCOOH + H
2
O + O(
1
D) in the calculating temperature range. The H
2
CO + H
2
O + O
2
(
3
P) should be the minor products at high temperature.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-022-02900-x</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; Density functional theory ; High temperature ; Inorganic Chemistry ; Mathematical analysis ; Organic Chemistry ; Physical Chemistry ; Potential energy ; Rate constants ; Reaction mechanisms ; Regular Article ; Theoretical and Computational Chemistry</subject><ispartof>Theoretical chemistry accounts, 2022-08, Vol.141 (8), Article 41</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022</rights><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c200t-440170fd6c4d9daf948826152d80f09631003b28dd4c3ef89712caa0afb508973</cites><orcidid>0000-0001-8118-5892</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00214-022-02900-x$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00214-022-02900-x$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Si, Hongyan</creatorcontrib><creatorcontrib>Xiang, Tiancheng</creatorcontrib><title>Theoretical study of the radical–radical reactions between HOCH2OO and OH</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>The reaction mechanism of HOCH
2
OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the major products are HCOOH + H
2
O + O(
1
D), which are produced from the adduct
1
im2 by surmounting an energy barrier of 109.0 kJ mol
−1
. On the triplet PES, the calculational results indicated a minimal energy path that begins from a barrierless addition of HOCH
2
OO to OH, generating the adduct
3
im2, followed by a H transfer from
3
im2, which results in the formation of H
2
CO + H
2
O + O
2
(
3
P). The rate constants of four channels were calculated in the temperature range of 200–1000 K. The results show that the title reaction mainly occurs on the singlet PES and the dominant products are HCOOH + H
2
O + O(
1
D) in the calculating temperature range. The H
2
CO + H
2
O + O
2
(
3
P) should be the minor products at high temperature.</description><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Density functional theory</subject><subject>High temperature</subject><subject>Inorganic Chemistry</subject><subject>Mathematical analysis</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Potential energy</subject><subject>Rate constants</subject><subject>Reaction mechanisms</subject><subject>Regular Article</subject><subject>Theoretical and Computational Chemistry</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9UEFOwzAQtBBIlMIHOFniHFhvnMQ5oggIolIuReJmubFNW5Wk2K5ob_yBH_ISXFKJG4fVzq5mZrVDyCWDawZQ3HgAZDwBxFglQLI9IiPGU0wQU358wEKwl1Ny5v0SIh-zYkSepnPTOxMWrVpRHzZ6R3tLw9xQp_R--f35dUDUGdWGRd95OjPhw5iO1k1VY9NQ1Wna1OfkxKqVNxeHPibP93fTqk4mzcNjdTtJWgQICefACrA6b7kutbIlFwJzlqEWYKHM0_hROkOhNW9TY0VZMGyVAmVnGcQpHZOrwXft-veN8UEu-43r4kmJeZllwDGDyMKB1bree2esXLvFm3I7yUDuQ5NDaDImIX9Dk9soSgeRj-Tu1bg_639UP0zUbtg</recordid><startdate>20220801</startdate><enddate>20220801</enddate><creator>Si, Hongyan</creator><creator>Xiang, Tiancheng</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-8118-5892</orcidid></search><sort><creationdate>20220801</creationdate><title>Theoretical study of the radical–radical reactions between HOCH2OO and OH</title><author>Si, Hongyan ; Xiang, Tiancheng</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c200t-440170fd6c4d9daf948826152d80f09631003b28dd4c3ef89712caa0afb508973</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Density functional theory</topic><topic>High temperature</topic><topic>Inorganic Chemistry</topic><topic>Mathematical analysis</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Potential energy</topic><topic>Rate constants</topic><topic>Reaction mechanisms</topic><topic>Regular Article</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Si, Hongyan</creatorcontrib><creatorcontrib>Xiang, Tiancheng</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Si, Hongyan</au><au>Xiang, Tiancheng</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of the radical–radical reactions between HOCH2OO and OH</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2022-08-01</date><risdate>2022</risdate><volume>141</volume><issue>8</issue><artnum>41</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>The reaction mechanism of HOCH
2
OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the major products are HCOOH + H
2
O + O(
1
D), which are produced from the adduct
1
im2 by surmounting an energy barrier of 109.0 kJ mol
−1
. On the triplet PES, the calculational results indicated a minimal energy path that begins from a barrierless addition of HOCH
2
OO to OH, generating the adduct
3
im2, followed by a H transfer from
3
im2, which results in the formation of H
2
CO + H
2
O + O
2
(
3
P). The rate constants of four channels were calculated in the temperature range of 200–1000 K. The results show that the title reaction mainly occurs on the singlet PES and the dominant products are HCOOH + H
2
O + O(
1
D) in the calculating temperature range. The H
2
CO + H
2
O + O
2
(
3
P) should be the minor products at high temperature.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-022-02900-x</doi><orcidid>https://orcid.org/0000-0001-8118-5892</orcidid></addata></record> |
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| ispartof | Theoretical chemistry accounts, 2022-08, Vol.141 (8), Article 41 |
| issn | 1432-881X 1432-2234 |
| language | eng |
| recordid | cdi_proquest_journals_2695504250 |
| source | SpringerNature Journals |
| subjects | Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Density functional theory High temperature Inorganic Chemistry Mathematical analysis Organic Chemistry Physical Chemistry Potential energy Rate constants Reaction mechanisms Regular Article Theoretical and Computational Chemistry |
| title | Theoretical study of the radical–radical reactions between HOCH2OO and OH |
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