Ab initio and density functional theory calculations of proton affinities for volatile organic compounds

Ab initio and density functional theory calculations of proton affinities for volatile organic compounds

The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. C...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The European physical journal. ST, Special topics Special topics, 2007-05, Vol.144 (1), p.191-195
Hauptverfasser: Wróblewski, T., Ziemczonek, L., Alhasan, A. M., Karwasz, G. P.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 195
container_issue 1
container_start_page 191
container_title The European physical journal. ST, Special topics
container_volume 144
creator Wróblewski, T.
Ziemczonek, L.
Alhasan, A. M.
Karwasz, G. P.
description The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
doi_str_mv 10.1140/epjst/e2007-00126-7
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_30060349</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>30060349</sourcerecordid><originalsourceid>FETCH-LOGICAL-c280t-af7053dd0c7bd9afc129fe2d80d7bdc6d9cbcf9bc47901d0dece43fa0a183ab13</originalsourceid><addsrcrecordid>eNo1kMtOwzAQRS0EEqXwBWy8Yhc6jvOol1XFS6rEBtaWM7apq9QOdoKUvydNYTWjq3NHo0PIPYNHxgpYme6Q-pXJAeoMgOVVVl-QBRMly6oC2OX_zsvymtykdAAoq1zwBdlvGuq8612gymuqjU-uH6kdPE6ZVy3t9ybEkaJqcWjVKUw0WNrF0AdPlbVz3SRqQ6Q_4YS0hob4pbxDiuHYhcHrdEuurGqTufubS_L5_PSxfc127y9v280uw3wNfaZsDSXXGrButFAWWS6syfUa9BRgpQU2aEWDRS2AadAGTcGtAsXWXDWML8nD-e704PdgUi-PLqFpW-VNGJLkABXwQkwgP4MYQ0rRWNlFd1RxlAzkyaqcrcrZqpytypr_AoYPcOE</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>30060349</pqid></control><display><type>article</type><title>Ab initio and density functional theory calculations of proton affinities for volatile organic compounds</title><source>SpringerLink Journals - AutoHoldings</source><creator>Wróblewski, T. ; Ziemczonek, L. ; Alhasan, A. M. ; Karwasz, G. P.</creator><creatorcontrib>Wróblewski, T. ; Ziemczonek, L. ; Alhasan, A. M. ; Karwasz, G. P.</creatorcontrib><description>The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.</description><identifier>ISSN: 1951-6355</identifier><identifier>EISSN: 1951-6401</identifier><identifier>DOI: 10.1140/epjst/e2007-00126-7</identifier><language>eng</language><ispartof>The European physical journal. ST, Special topics, 2007-05, Vol.144 (1), p.191-195</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c280t-af7053dd0c7bd9afc129fe2d80d7bdc6d9cbcf9bc47901d0dece43fa0a183ab13</citedby><cites>FETCH-LOGICAL-c280t-af7053dd0c7bd9afc129fe2d80d7bdc6d9cbcf9bc47901d0dece43fa0a183ab13</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27922,27923</link.rule.ids></links><search><creatorcontrib>Wróblewski, T.</creatorcontrib><creatorcontrib>Ziemczonek, L.</creatorcontrib><creatorcontrib>Alhasan, A. M.</creatorcontrib><creatorcontrib>Karwasz, G. P.</creatorcontrib><title>Ab initio and density functional theory calculations of proton affinities for volatile organic compounds</title><title>The European physical journal. ST, Special topics</title><description>The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.</description><issn>1951-6355</issn><issn>1951-6401</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNo1kMtOwzAQRS0EEqXwBWy8Yhc6jvOol1XFS6rEBtaWM7apq9QOdoKUvydNYTWjq3NHo0PIPYNHxgpYme6Q-pXJAeoMgOVVVl-QBRMly6oC2OX_zsvymtykdAAoq1zwBdlvGuq8612gymuqjU-uH6kdPE6ZVy3t9ybEkaJqcWjVKUw0WNrF0AdPlbVz3SRqQ6Q_4YS0hob4pbxDiuHYhcHrdEuurGqTufubS_L5_PSxfc127y9v280uw3wNfaZsDSXXGrButFAWWS6syfUa9BRgpQU2aEWDRS2AadAGTcGtAsXWXDWML8nD-e704PdgUi-PLqFpW-VNGJLkABXwQkwgP4MYQ0rRWNlFd1RxlAzkyaqcrcrZqpytypr_AoYPcOE</recordid><startdate>200705</startdate><enddate>200705</enddate><creator>Wróblewski, T.</creator><creator>Ziemczonek, L.</creator><creator>Alhasan, A. M.</creator><creator>Karwasz, G. P.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>200705</creationdate><title>Ab initio and density functional theory calculations of proton affinities for volatile organic compounds</title><author>Wróblewski, T. ; Ziemczonek, L. ; Alhasan, A. M. ; Karwasz, G. P.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c280t-af7053dd0c7bd9afc129fe2d80d7bdc6d9cbcf9bc47901d0dece43fa0a183ab13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wróblewski, T.</creatorcontrib><creatorcontrib>Ziemczonek, L.</creatorcontrib><creatorcontrib>Alhasan, A. M.</creatorcontrib><creatorcontrib>Karwasz, G. P.</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The European physical journal. ST, Special topics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wróblewski, T.</au><au>Ziemczonek, L.</au><au>Alhasan, A. M.</au><au>Karwasz, G. P.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio and density functional theory calculations of proton affinities for volatile organic compounds</atitle><jtitle>The European physical journal. ST, Special topics</jtitle><date>2007-05</date><risdate>2007</risdate><volume>144</volume><issue>1</issue><spage>191</spage><epage>195</epage><pages>191-195</pages><issn>1951-6355</issn><eissn>1951-6401</eissn><abstract>The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.</abstract><doi>10.1140/epjst/e2007-00126-7</doi><tpages>5</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1951-6355
ispartof The European physical journal. ST, Special topics, 2007-05, Vol.144 (1), p.191-195
issn 1951-6355
1951-6401
language eng
recordid cdi_proquest_miscellaneous_30060349
source SpringerLink Journals - AutoHoldings
title Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-14T05%3A31%3A46IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Ab%20initio%20and%20density%20functional%20theory%20calculations%20of%20proton%20affinities%20for%20volatile%20organic%20compounds&rft.jtitle=The%20European%20physical%20journal.%20ST,%20Special%20topics&rft.au=Wr%C3%B3blewski,%20T.&rft.date=2007-05&rft.volume=144&rft.issue=1&rft.spage=191&rft.epage=195&rft.pages=191-195&rft.issn=1951-6355&rft.eissn=1951-6401&rft_id=info:doi/10.1140/epjst/e2007-00126-7&rft_dat=%3Cproquest_cross%3E30060349%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=30060349&rft_id=info:pmid/&rfr_iscdi=true