The structures and stabilities of singlet and triplet dithiatriazines: a computational study
Ab initio molecular orbital and Møller-Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN 3 S 2 (R = H, NH 2 ). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. B...
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| Veröffentlicht in: | Canadian journal of chemistry 1988-09, Vol.66 (9), p.2279-2284 |
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| container_title | Canadian journal of chemistry |
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| creator | Hoffmeyer, R. E Chan, W.-T Goddard, J. D Oakley, R. T |
| description | Ab initio molecular orbital and Møller-Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN
3
S
2
(R = H, NH
2
). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. Both molecules have low-lying triplet excited states, with energy gaps of 6.6 (R = H) and 13.0 (R = NH
2
) kcal mol
−1
. The singlet dithiatriazines distort from high (C
2v
) to low (C
s
) symmetry, and these changes are important in determining the relative energies of the singlet and triplet molecules. The structural distortions experienced by these molecules are related to Hartree-Fock and Jahn-Teller instabilities in other thiazene heterocycles. |
| doi_str_mv | 10.1139/v88-361 |
| format | Article |
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3
S
2
(R = H, NH
2
). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. Both molecules have low-lying triplet excited states, with energy gaps of 6.6 (R = H) and 13.0 (R = NH
2
) kcal mol
−1
. The singlet dithiatriazines distort from high (C
2v
) to low (C
s
) symmetry, and these changes are important in determining the relative energies of the singlet and triplet molecules. The structural distortions experienced by these molecules are related to Hartree-Fock and Jahn-Teller instabilities in other thiazene heterocycles.</description><identifier>ISSN: 0008-4042</identifier><identifier>EISSN: 1480-3291</identifier><identifier>DOI: 10.1139/v88-361</identifier><identifier>CODEN: CJCHAG</identifier><language>eng</language><publisher>Ottawa, Canada: NRC Research Press</publisher><subject>Atomic and molecular physics ; Electron correlation calculations for atoms and molecules ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; Physics</subject><ispartof>Canadian journal of chemistry, 1988-09, Vol.66 (9), p.2279-2284</ispartof><rights>1989 INIST-CNRS</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c283t-8b4eb4757a339e513d0b1fcfe5e9988aef9e5128a6b848ecd84cc3e14249ad3e3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://cdnsciencepub.com/doi/pdf/10.1139/v88-361$$EPDF$$P50$$Gnrcresearch$$H</linktopdf><linktohtml>$$Uhttps://cdnsciencepub.com/doi/full/10.1139/v88-361$$EHTML$$P50$$Gnrcresearch$$H</linktohtml><link.rule.ids>314,780,784,2932,27924,27925,64428,65234</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7170315$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Hoffmeyer, R. E</creatorcontrib><creatorcontrib>Chan, W.-T</creatorcontrib><creatorcontrib>Goddard, J. D</creatorcontrib><creatorcontrib>Oakley, R. T</creatorcontrib><title>The structures and stabilities of singlet and triplet dithiatriazines: a computational study</title><title>Canadian journal of chemistry</title><addtitle>Revue canadienne de chimie</addtitle><description>Ab initio molecular orbital and Møller-Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN
3
S
2
(R = H, NH
2
). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. Both molecules have low-lying triplet excited states, with energy gaps of 6.6 (R = H) and 13.0 (R = NH
2
) kcal mol
−1
. The singlet dithiatriazines distort from high (C
2v
) to low (C
s
) symmetry, and these changes are important in determining the relative energies of the singlet and triplet molecules. The structural distortions experienced by these molecules are related to Hartree-Fock and Jahn-Teller instabilities in other thiazene heterocycles.</description><subject>Atomic and molecular physics</subject><subject>Electron correlation calculations for atoms and molecules</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0008-4042</issn><issn>1480-3291</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1988</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LxDAQhoMouK7iX-hBFIRq0qTb1JssfsGCl_UmlGkycSPdtiSpsPvrTd3Fm55mnpmH9_AScs7oDWO8vP2SMuUzdkAmTEia8qxkh2RCKZWpoCI7Jifef0YsaJZPyPtyhYkPblBhcOgTaHVEqG1jg43cmcTb9qPB8PMKzvbjrm1YWYgEW9uiv0sgUd26HwIE27XQxIxBb07JkYHG49l-Tsnb48Ny_pwuXp9e5veLVGWSh1TWAmtR5AVwXmLOuKY1M8pgjmUpJaAZr5mEWS2FRKWlUIojE5koQXPkU3K1y1Wu896hqXpn1-A2FaPVWEoVS6liKdG82Jk9eAWNcdAq63_1ghWUszxq1zutdSq2guDU6p_My7_lvVT12vBvezt_EA</recordid><startdate>19880901</startdate><enddate>19880901</enddate><creator>Hoffmeyer, R. E</creator><creator>Chan, W.-T</creator><creator>Goddard, J. D</creator><creator>Oakley, R. T</creator><general>NRC Research Press</general><general>National Research Council of Canada</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19880901</creationdate><title>The structures and stabilities of singlet and triplet dithiatriazines: a computational study</title><author>Hoffmeyer, R. E ; Chan, W.-T ; Goddard, J. D ; Oakley, R. T</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c283t-8b4eb4757a339e513d0b1fcfe5e9988aef9e5128a6b848ecd84cc3e14249ad3e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1988</creationdate><topic>Atomic and molecular physics</topic><topic>Electron correlation calculations for atoms and molecules</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hoffmeyer, R. E</creatorcontrib><creatorcontrib>Chan, W.-T</creatorcontrib><creatorcontrib>Goddard, J. D</creatorcontrib><creatorcontrib>Oakley, R. T</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Canadian journal of chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hoffmeyer, R. E</au><au>Chan, W.-T</au><au>Goddard, J. D</au><au>Oakley, R. T</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The structures and stabilities of singlet and triplet dithiatriazines: a computational study</atitle><jtitle>Canadian journal of chemistry</jtitle><addtitle>Revue canadienne de chimie</addtitle><date>1988-09-01</date><risdate>1988</risdate><volume>66</volume><issue>9</issue><spage>2279</spage><epage>2284</epage><pages>2279-2284</pages><issn>0008-4042</issn><eissn>1480-3291</eissn><coden>CJCHAG</coden><abstract>Ab initio molecular orbital and Møller-Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN
3
S
2
(R = H, NH
2
). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. Both molecules have low-lying triplet excited states, with energy gaps of 6.6 (R = H) and 13.0 (R = NH
2
) kcal mol
−1
. The singlet dithiatriazines distort from high (C
2v
) to low (C
s
) symmetry, and these changes are important in determining the relative energies of the singlet and triplet molecules. The structural distortions experienced by these molecules are related to Hartree-Fock and Jahn-Teller instabilities in other thiazene heterocycles.</abstract><cop>Ottawa, Canada</cop><pub>NRC Research Press</pub><doi>10.1139/v88-361</doi><tpages>6</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | Canadian journal of chemistry, 1988-09, Vol.66 (9), p.2279-2284 |
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| language | eng |
| recordid | cdi_crossref_primary_10_1139_v88_361 |
| source | NRC Research Press; EZB-FREE-00999 freely available EZB journals; Free Full-Text Journals in Chemistry |
| subjects | Atomic and molecular physics Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | The structures and stabilities of singlet and triplet dithiatriazines: a computational study |
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