The Structures of S 4 N⊖, S 3 N 2 O 2 and S 4 N 3
Part of the potential surface of S 4 N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulo...
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| Veröffentlicht in: | Zeitschrift für Naturforschung. B, A journal of chemical sciences A journal of chemical sciences, 1981-04, Vol.36 (4), p.492-497 |
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| container_issue | 4 |
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| container_title | Zeitschrift für Naturforschung. B, A journal of chemical sciences |
| container_volume | 36 |
| creator | Gleiter, Rolf Bartetzko, Richard |
| description | Part of the potential surface of S
4
N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb attraction. For S
3
N
2
O
2
(2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S
4
N
3
e (3) only one isomer (3a) is favoured due to the stabilization of the HOMO. The similarity in the transannular interaction present in 1-3 and that in trithiapentalenes and related compounds is pointed out. The PE spectrum of 2 has been reinvestigated. The first five bands can be interpreted by comparison between the measured ionization potentials and the calculated (MNDO) orbital energies. |
| doi_str_mv | 10.1515/znb-1981-0418 |
| format | Article |
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4
N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb attraction. For S
3
N
2
O
2
(2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S
4
N
3
e (3) only one isomer (3a) is favoured due to the stabilization of the HOMO. The similarity in the transannular interaction present in 1-3 and that in trithiapentalenes and related compounds is pointed out. The PE spectrum of 2 has been reinvestigated. The first five bands can be interpreted by comparison between the measured ionization potentials and the calculated (MNDO) orbital energies.</description><identifier>ISSN: 0932-0776</identifier><identifier>EISSN: 1865-7117</identifier><identifier>DOI: 10.1515/znb-1981-0418</identifier><language>eng</language><ispartof>Zeitschrift für Naturforschung. B, A journal of chemical sciences, 1981-04, Vol.36 (4), p.492-497</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c828-de9355b5f16737bb5731431f2990fb2d12859d2716595f595ca51c8d030f7b383</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Gleiter, Rolf</creatorcontrib><creatorcontrib>Bartetzko, Richard</creatorcontrib><title>The Structures of S 4 N⊖, S 3 N 2 O 2 and S 4 N 3</title><title>Zeitschrift für Naturforschung. B, A journal of chemical sciences</title><description>Part of the potential surface of S
4
N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb attraction. For S
3
N
2
O
2
(2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S
4
N
3
e (3) only one isomer (3a) is favoured due to the stabilization of the HOMO. The similarity in the transannular interaction present in 1-3 and that in trithiapentalenes and related compounds is pointed out. The PE spectrum of 2 has been reinvestigated. The first five bands can be interpreted by comparison between the measured ionization potentials and the calculated (MNDO) orbital energies.</description><issn>0932-0776</issn><issn>1865-7117</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1981</creationdate><recordtype>article</recordtype><recordid>eNotj81KAzEUhYMoOFaX7vMARu_NzZ0kSyn-QWkXnX2YzExQ0VaSdqGP4AP4gD6JM9TFxzlw4MAnxCXCNTLyzdcmKvQOFRh0R6JCV7OyiPZYVOBJK7C2PhVnpbwCoDcGKkHN8yDXu7zvdvs8FLlNci2NXP5-_1yNjeRSarkaaTf9YZF0Lk5S-1aGi_-cieb-rpk_qsXq4Wl-u1Cd0071gyfmyAlrSzZGtoSGMGnvIUXdo3bse22xZs9ppGsZO9cDQbKRHM2EOtx2eVtKHlL4yC_vbf4MCGESDqNwmITDJEx_1sBDjA</recordid><startdate>19810401</startdate><enddate>19810401</enddate><creator>Gleiter, Rolf</creator><creator>Bartetzko, Richard</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19810401</creationdate><title>The Structures of S 4 N⊖, S 3 N 2 O 2 and S 4 N 3</title><author>Gleiter, Rolf ; Bartetzko, Richard</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c828-de9355b5f16737bb5731431f2990fb2d12859d2716595f595ca51c8d030f7b383</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1981</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gleiter, Rolf</creatorcontrib><creatorcontrib>Bartetzko, Richard</creatorcontrib><collection>CrossRef</collection><jtitle>Zeitschrift für Naturforschung. B, A journal of chemical sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gleiter, Rolf</au><au>Bartetzko, Richard</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Structures of S 4 N⊖, S 3 N 2 O 2 and S 4 N 3</atitle><jtitle>Zeitschrift für Naturforschung. B, A journal of chemical sciences</jtitle><date>1981-04-01</date><risdate>1981</risdate><volume>36</volume><issue>4</issue><spage>492</spage><epage>497</epage><pages>492-497</pages><issn>0932-0776</issn><eissn>1865-7117</eissn><abstract>Part of the potential surface of S
4
N⊖ has been investigated using the MNDO method. It is found that the cis-trans isomer 1b is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb attraction. For S
3
N
2
O
2
(2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S
4
N
3
e (3) only one isomer (3a) is favoured due to the stabilization of the HOMO. The similarity in the transannular interaction present in 1-3 and that in trithiapentalenes and related compounds is pointed out. The PE spectrum of 2 has been reinvestigated. The first five bands can be interpreted by comparison between the measured ionization potentials and the calculated (MNDO) orbital energies.</abstract><doi>10.1515/znb-1981-0418</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0932-0776 |
| ispartof | Zeitschrift für Naturforschung. B, A journal of chemical sciences, 1981-04, Vol.36 (4), p.492-497 |
| issn | 0932-0776 1865-7117 |
| language | eng |
| recordid | cdi_crossref_primary_10_1515_znb_1981_0418 |
| source | Alma/SFX Local Collection |
| title | The Structures of S 4 N⊖, S 3 N 2 O 2 and S 4 N 3 |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-02T13%3A29%3A24IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=The%20Structures%20of%20S%204%20N%E2%8A%96,%20S%203%20N%202%20O%202%20and%20S%204%20N%203&rft.jtitle=Zeitschrift%20f%C3%BCr%20Naturforschung.%20B,%20A%20journal%20of%20chemical%20sciences&rft.au=Gleiter,%20Rolf&rft.date=1981-04-01&rft.volume=36&rft.issue=4&rft.spage=492&rft.epage=497&rft.pages=492-497&rft.issn=0932-0776&rft.eissn=1865-7117&rft_id=info:doi/10.1515/znb-1981-0418&rft_dat=%3Ccrossref%3E10_1515_znb_1981_0418%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |