Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems

Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems

The He (Iα) photoelectron spectra of the four unsaturated oxides 3,4‐dihydropyran (6), γ‐pyran (7), 2, 3‐dihydro‐1, 4‐dioxin (9) and 1, 4‐dioxin (10) are reported and analysed. Band assignments are based on ab‐initio calculations, using the STO‐3G basis set. The proposed orbital sequences (with refe...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Helvetica chimica acta 1978-06, Vol.61 (4), p.1388-1398
Hauptverfasser: Bloch, Martin, Brogli, Franz, Heilbronner, Edgar, Jones, Taylor B., Prinzbach, Horst, Schweikert, Otto
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 1398
container_issue 4
container_start_page 1388
container_title Helvetica chimica acta
container_volume 61
creator Bloch, Martin
Brogli, Franz
Heilbronner, Edgar
Jones, Taylor B.
Prinzbach, Horst
Schweikert, Otto
description The He (Iα) photoelectron spectra of the four unsaturated oxides 3,4‐dihydropyran (6), γ‐pyran (7), 2, 3‐dihydro‐1, 4‐dioxin (9) and 1, 4‐dioxin (10) are reported and analysed. Band assignments are based on ab‐initio calculations, using the STO‐3G basis set. The proposed orbital sequences (with reference to the coordinate systems given in Table 1) are, for the top three orbitals: 6, π, nσ, nπ; 7, 3b1(π), 1a2(π), 11a1(σ); 9, 11b(π), 12a(σ), 11a(π); 10, 2b3u(π), 1b1g(π), 6ag(σ). Finally the (almost) localized π‐orbitals have been computed by the Foster‐Boys localization procedure.
doi_str_mv 10.1002/hlca.19780610422
format Article
fullrecord <record><control><sourceid>wiley_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1002_hlca_19780610422</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>HLCA19780610422</sourcerecordid><originalsourceid>FETCH-LOGICAL-c2482-67fe7336a48e23de59d1e9557f7a8e04641eac9374e8a5bc6fb104b2d45a5f2f3</originalsourceid><addsrcrecordid>eNqFkE1PwkAURSdGExHdu5wfYPHNV6dduCBVgYQgEYnuJkP7JlRLS2ZqhH8viDG6cvXe4p6b3EPIJYMeA-DXyyq3PZbqBGIGkvMj0mGK84jHWh2TDgBLImDpyyk5C-EVANIUdIdMpsumbbDCvPVNTWfr_WNp4-i8DrZ997bFgj5sygJDj456lF3J6LZsNmVNbV1Qj9VXImxDi6twTk6crQJefN8umd_fPWXDaPwwGGX9cZRzmfAo1g61ELGVCXJRoEoLhqlS2mmbIMhYMrR5KrTExKpFHrvFbtSCF1JZ5bgTXQKH3tw3IXh0Zu3LlfVbw8DsfZi9D_PLxw65OSAfZYXbf_NmOM76f_nowJe7pZsf3vo3E2uhlXmeDEz2OM3YDDIjxCfpWXRM</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems</title><source>Wiley Online Library Journals Frontfile Complete</source><creator>Bloch, Martin ; Brogli, Franz ; Heilbronner, Edgar ; Jones, Taylor B. ; Prinzbach, Horst ; Schweikert, Otto</creator><creatorcontrib>Bloch, Martin ; Brogli, Franz ; Heilbronner, Edgar ; Jones, Taylor B. ; Prinzbach, Horst ; Schweikert, Otto</creatorcontrib><description>The He (Iα) photoelectron spectra of the four unsaturated oxides 3,4‐dihydropyran (6), γ‐pyran (7), 2, 3‐dihydro‐1, 4‐dioxin (9) and 1, 4‐dioxin (10) are reported and analysed. Band assignments are based on ab‐initio calculations, using the STO‐3G basis set. The proposed orbital sequences (with reference to the coordinate systems given in Table 1) are, for the top three orbitals: 6, π, nσ, nπ; 7, 3b1(π), 1a2(π), 11a1(σ); 9, 11b(π), 12a(σ), 11a(π); 10, 2b3u(π), 1b1g(π), 6ag(σ). Finally the (almost) localized π‐orbitals have been computed by the Foster‐Boys localization procedure.</description><identifier>ISSN: 0018-019X</identifier><identifier>EISSN: 1522-2675</identifier><identifier>DOI: 10.1002/hlca.19780610422</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag GmbH</publisher><ispartof>Helvetica chimica acta, 1978-06, Vol.61 (4), p.1388-1398</ispartof><rights>Copyright © 1978 Verlag GmbH &amp; Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2482-67fe7336a48e23de59d1e9557f7a8e04641eac9374e8a5bc6fb104b2d45a5f2f3</citedby><cites>FETCH-LOGICAL-c2482-67fe7336a48e23de59d1e9557f7a8e04641eac9374e8a5bc6fb104b2d45a5f2f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fhlca.19780610422$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fhlca.19780610422$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,777,781,1412,27905,27906,45555,45556</link.rule.ids></links><search><creatorcontrib>Bloch, Martin</creatorcontrib><creatorcontrib>Brogli, Franz</creatorcontrib><creatorcontrib>Heilbronner, Edgar</creatorcontrib><creatorcontrib>Jones, Taylor B.</creatorcontrib><creatorcontrib>Prinzbach, Horst</creatorcontrib><creatorcontrib>Schweikert, Otto</creatorcontrib><title>Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems</title><title>Helvetica chimica acta</title><addtitle>HCA</addtitle><description>The He (Iα) photoelectron spectra of the four unsaturated oxides 3,4‐dihydropyran (6), γ‐pyran (7), 2, 3‐dihydro‐1, 4‐dioxin (9) and 1, 4‐dioxin (10) are reported and analysed. Band assignments are based on ab‐initio calculations, using the STO‐3G basis set. The proposed orbital sequences (with reference to the coordinate systems given in Table 1) are, for the top three orbitals: 6, π, nσ, nπ; 7, 3b1(π), 1a2(π), 11a1(σ); 9, 11b(π), 12a(σ), 11a(π); 10, 2b3u(π), 1b1g(π), 6ag(σ). Finally the (almost) localized π‐orbitals have been computed by the Foster‐Boys localization procedure.</description><issn>0018-019X</issn><issn>1522-2675</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1978</creationdate><recordtype>article</recordtype><recordid>eNqFkE1PwkAURSdGExHdu5wfYPHNV6dduCBVgYQgEYnuJkP7JlRLS2ZqhH8viDG6cvXe4p6b3EPIJYMeA-DXyyq3PZbqBGIGkvMj0mGK84jHWh2TDgBLImDpyyk5C-EVANIUdIdMpsumbbDCvPVNTWfr_WNp4-i8DrZ997bFgj5sygJDj456lF3J6LZsNmVNbV1Qj9VXImxDi6twTk6crQJefN8umd_fPWXDaPwwGGX9cZRzmfAo1g61ELGVCXJRoEoLhqlS2mmbIMhYMrR5KrTExKpFHrvFbtSCF1JZ5bgTXQKH3tw3IXh0Zu3LlfVbw8DsfZi9D_PLxw65OSAfZYXbf_NmOM76f_nowJe7pZsf3vo3E2uhlXmeDEz2OM3YDDIjxCfpWXRM</recordid><startdate>19780607</startdate><enddate>19780607</enddate><creator>Bloch, Martin</creator><creator>Brogli, Franz</creator><creator>Heilbronner, Edgar</creator><creator>Jones, Taylor B.</creator><creator>Prinzbach, Horst</creator><creator>Schweikert, Otto</creator><general>WILEY-VCH Verlag GmbH</general><general>WILEY‐VCH Verlag GmbH</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19780607</creationdate><title>Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems</title><author>Bloch, Martin ; Brogli, Franz ; Heilbronner, Edgar ; Jones, Taylor B. ; Prinzbach, Horst ; Schweikert, Otto</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2482-67fe7336a48e23de59d1e9557f7a8e04641eac9374e8a5bc6fb104b2d45a5f2f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1978</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bloch, Martin</creatorcontrib><creatorcontrib>Brogli, Franz</creatorcontrib><creatorcontrib>Heilbronner, Edgar</creatorcontrib><creatorcontrib>Jones, Taylor B.</creatorcontrib><creatorcontrib>Prinzbach, Horst</creatorcontrib><creatorcontrib>Schweikert, Otto</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>Helvetica chimica acta</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bloch, Martin</au><au>Brogli, Franz</au><au>Heilbronner, Edgar</au><au>Jones, Taylor B.</au><au>Prinzbach, Horst</au><au>Schweikert, Otto</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems</atitle><jtitle>Helvetica chimica acta</jtitle><addtitle>HCA</addtitle><date>1978-06-07</date><risdate>1978</risdate><volume>61</volume><issue>4</issue><spage>1388</spage><epage>1398</epage><pages>1388-1398</pages><issn>0018-019X</issn><eissn>1522-2675</eissn><abstract>The He (Iα) photoelectron spectra of the four unsaturated oxides 3,4‐dihydropyran (6), γ‐pyran (7), 2, 3‐dihydro‐1, 4‐dioxin (9) and 1, 4‐dioxin (10) are reported and analysed. Band assignments are based on ab‐initio calculations, using the STO‐3G basis set. The proposed orbital sequences (with reference to the coordinate systems given in Table 1) are, for the top three orbitals: 6, π, nσ, nπ; 7, 3b1(π), 1a2(π), 11a1(σ); 9, 11b(π), 12a(σ), 11a(π); 10, 2b3u(π), 1b1g(π), 6ag(σ). Finally the (almost) localized π‐orbitals have been computed by the Foster‐Boys localization procedure.</abstract><cop>Weinheim</cop><pub>WILEY-VCH Verlag GmbH</pub><doi>10.1002/hlca.19780610422</doi><tpages>11</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0018-019X
ispartof Helvetica chimica acta, 1978-06, Vol.61 (4), p.1388-1398
issn 0018-019X
1522-2675
language eng
recordid cdi_crossref_primary_10_1002_hlca_19780610422
source Wiley Online Library Journals Frontfile Complete
title Photoelectron Spectra of Unsaturated Oxides. I. 1,4-Dioxin and related systems
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-19T17%3A04%3A08IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wiley_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Photoelectron%20Spectra%20of%20Unsaturated%20Oxides.%20I.%201,4-Dioxin%20and%20related%20systems&rft.jtitle=Helvetica%20chimica%20acta&rft.au=Bloch,%20Martin&rft.date=1978-06-07&rft.volume=61&rft.issue=4&rft.spage=1388&rft.epage=1398&rft.pages=1388-1398&rft.issn=0018-019X&rft.eissn=1522-2675&rft_id=info:doi/10.1002/hlca.19780610422&rft_dat=%3Cwiley_cross%3EHLCA19780610422%3C/wiley_cross%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