Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine

Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine

Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree–Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping proces...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Bulletin of the Chemical Society of Japan 1997-01, Vol.70 (1), p.55-59
Hauptverfasser: Pacansky, Jacob, Waltman, Robert J, Seki, Hajime
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 59
container_issue 1
container_start_page 55
container_title Bulletin of the Chemical Society of Japan
container_volume 70
creator Pacansky, Jacob
Waltman, Robert J
Seki, Hajime
description Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree–Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping process involving the electron transfer between a neutral and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode that is primarily associated with the change in geometry upon hole formation is the C–N stretching mode.
doi_str_mv 10.1246/bcsj.70.55
format Article
fullrecord <record><control><sourceid>chemicalsocietyjapan_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1246_bcsj_70_55</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1246_bcsj_70_55</sourcerecordid><originalsourceid>FETCH-LOGICAL-c412t-3c08dcbab73d1cc6b510b2b7aa095982b280f43e62fb30a5e1e784955ed7f7673</originalsourceid><addsrcrecordid>eNptkDFPwzAQhS0EEqWw8As8I6XYThwnbFVVaKUiBsoc2c6FOkrsyHaG_nuM6Mh0957ene4-hB4pWVFWlM9Kh34lyIrzK7SgeVFlpMyLa7QghNQZK0V-i-5C6JOseFEv0LBWeG9NNA5v3DjNUabWygF_xrk1ELCzOJ4gST_rOPvkSNvirQX_DdHoFOjwzg2Aj17aMDkf8XuSeh4gvCTTTCew50GOxsI9uunkEODhUpfo63V73Oyyw8fbfrM-ZLqgLGa5JlWrlVQib6nWpeKUKKaElKTmdcUUq0hX5FCyTuVEcqAgqqLmHFrRifTjEj397dXeheChayZvRunPDSXNL6fml1MjSMN5CotL-ASj0ekupw3Ecy8naZvezT7hCP9N_gAVA3Fr</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine</title><source>Oxford University Press Journals All Titles (1996-Current)</source><creator>Pacansky, Jacob ; Waltman, Robert J ; Seki, Hajime</creator><creatorcontrib>Pacansky, Jacob ; Waltman, Robert J ; Seki, Hajime</creatorcontrib><description>Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree–Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping process involving the electron transfer between a neutral and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode that is primarily associated with the change in geometry upon hole formation is the C–N stretching mode.</description><identifier>ISSN: 0009-2673</identifier><identifier>EISSN: 1348-0634</identifier><identifier>DOI: 10.1246/bcsj.70.55</identifier><language>eng</language><publisher>The Chemical Society of Japan</publisher><ispartof>Bulletin of the Chemical Society of Japan, 1997-01, Vol.70 (1), p.55-59</ispartof><rights>The Chemical Society of Japan</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c412t-3c08dcbab73d1cc6b510b2b7aa095982b280f43e62fb30a5e1e784955ed7f7673</citedby><cites>FETCH-LOGICAL-c412t-3c08dcbab73d1cc6b510b2b7aa095982b280f43e62fb30a5e1e784955ed7f7673</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Pacansky, Jacob</creatorcontrib><creatorcontrib>Waltman, Robert J</creatorcontrib><creatorcontrib>Seki, Hajime</creatorcontrib><title>Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine</title><title>Bulletin of the Chemical Society of Japan</title><addtitle>Bulletin of the Chemical Society of Japan</addtitle><description>Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree–Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping process involving the electron transfer between a neutral and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode that is primarily associated with the change in geometry upon hole formation is the C–N stretching mode.</description><issn>0009-2673</issn><issn>1348-0634</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1997</creationdate><recordtype>article</recordtype><recordid>eNptkDFPwzAQhS0EEqWw8As8I6XYThwnbFVVaKUiBsoc2c6FOkrsyHaG_nuM6Mh0957ene4-hB4pWVFWlM9Kh34lyIrzK7SgeVFlpMyLa7QghNQZK0V-i-5C6JOseFEv0LBWeG9NNA5v3DjNUabWygF_xrk1ELCzOJ4gST_rOPvkSNvirQX_DdHoFOjwzg2Aj17aMDkf8XuSeh4gvCTTTCew50GOxsI9uunkEODhUpfo63V73Oyyw8fbfrM-ZLqgLGa5JlWrlVQib6nWpeKUKKaElKTmdcUUq0hX5FCyTuVEcqAgqqLmHFrRifTjEj397dXeheChayZvRunPDSXNL6fml1MjSMN5CotL-ASj0ekupw3Ecy8naZvezT7hCP9N_gAVA3Fr</recordid><startdate>199701</startdate><enddate>199701</enddate><creator>Pacansky, Jacob</creator><creator>Waltman, Robert J</creator><creator>Seki, Hajime</creator><general>The Chemical Society of Japan</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>199701</creationdate><title>Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine</title><author>Pacansky, Jacob ; Waltman, Robert J ; Seki, Hajime</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c412t-3c08dcbab73d1cc6b510b2b7aa095982b280f43e62fb30a5e1e784955ed7f7673</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1997</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pacansky, Jacob</creatorcontrib><creatorcontrib>Waltman, Robert J</creatorcontrib><creatorcontrib>Seki, Hajime</creatorcontrib><collection>CrossRef</collection><jtitle>Bulletin of the Chemical Society of Japan</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Pacansky, Jacob</au><au>Waltman, Robert J</au><au>Seki, Hajime</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine</atitle><jtitle>Bulletin of the Chemical Society of Japan</jtitle><addtitle>Bulletin of the Chemical Society of Japan</addtitle><date>1997-01</date><risdate>1997</risdate><volume>70</volume><issue>1</issue><spage>55</spage><epage>59</epage><pages>55-59</pages><issn>0009-2673</issn><eissn>1348-0634</eissn><abstract>Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree–Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping process involving the electron transfer between a neutral and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode that is primarily associated with the change in geometry upon hole formation is the C–N stretching mode.</abstract><pub>The Chemical Society of Japan</pub><doi>10.1246/bcsj.70.55</doi><tpages>5</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0009-2673
ispartof Bulletin of the Chemical Society of Japan, 1997-01, Vol.70 (1), p.55-59
issn 0009-2673
1348-0634
language eng
recordid cdi_crossref_primary_10_1246_bcsj_70_55
source Oxford University Press Journals All Titles (1996-Current)
title Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: Triphenylamine
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-09T10%3A41%3A47IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-chemicalsocietyjapan_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Ab%20Initio%20Computational%20Studies%20on%20the%20Structures%20and%20Energetics%20of%20Hole%20Transport%20Molecules:%20Triphenylamine&rft.jtitle=Bulletin%20of%20the%20Chemical%20Society%20of%20Japan&rft.au=Pacansky,%20Jacob&rft.date=1997-01&rft.volume=70&rft.issue=1&rft.spage=55&rft.epage=59&rft.pages=55-59&rft.issn=0009-2673&rft.eissn=1348-0634&rft_id=info:doi/10.1246/bcsj.70.55&rft_dat=%3Cchemicalsocietyjapan_cross%3E10_1246_bcsj_70_55%3C/chemicalsocietyjapan_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