Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study
Identifieur interne : 001049 ( Istex/Corpus ); précédent : 001048; suivant : 001050Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study
Auteurs : Victor H. Rusu ; Mozart N. Ramos ; João Bosco P. Da SilvaSource :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2006.
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Abstract
MP2/6‐31++G(d,p) ab initio molecular orbital calculations have been employed to characterize hydrogen‐bonded complexes between hydrogen fluoride as proton donor and aromatic azines (pyridine, pyrimidine, pyridazine, pyrazine, 1,3,5‐triazine, and 1,2,4‐triazine). Our calculations have shown that the H‐bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines‐HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its ΔEBSSE,ZPE value is 40.9 kJ · mol−1 in pyridine‐HF, whereas its corresponding values in pyrazine‐HF and 1,3,5‐triazine‐HF are 34.0 kJ · mol−1 and 26.6 kJ · mol−1, respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at meta‐position relative to the pyridine ring. There is a high linear correlation between the H‐bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge‐charge flux‐overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6‐31++G(d,p) calculations have revealed that stronger hydrogen bonds are associated with smaller H‐bond length values, larger intermolecular charge transfers and greater HF downward stretching frequency displacements. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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DOI: 10.1002/qua.21084
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Da Silva</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:76CFC3C61BCA69059FA0465F5D7E2356883522CF</idno><date when="2006" year="2006">2006</date><idno type="doi">10.1002/qua.21084</idno><idno type="url">https://api.istex.fr/document/76CFC3C61BCA69059FA0465F5D7E2356883522CF/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">001049</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study</title><author><name sortKey="Rusu, Victor H" sort="Rusu, Victor H" uniqKey="Rusu V" first="Victor H." last="Rusu">Victor H. Rusu</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</mods:affiliation></affiliation></author><author><name sortKey="Ramos, Mozart N" sort="Ramos, Mozart N" uniqKey="Ramos M" first="Mozart N." last="Ramos">Mozart N. Ramos</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</mods:affiliation></affiliation></author><author><name sortKey="Da Silva, Joao Bosco P" sort="Da Silva, Joao Bosco P" uniqKey="Da Silva J" first="João Bosco P." last="Da Silva">João Bosco P. Da Silva</name><affiliation><mods:affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j">International Journal of Quantum Chemistry</title><title level="j" type="abbrev">Int. 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Quantum Chem.</title><idno type="ISSN">0020-7608</idno><idno type="eISSN">1097-461X</idno><imprint><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><pubPlace>Hoboken</pubPlace><date type="published" when="2006">2006</date><biblScope unit="volume">106</biblScope><biblScope unit="issue">13</biblScope><biblScope unit="page" from="2811">2811</biblScope><biblScope unit="page" to="2817">2817</biblScope></imprint><idno type="ISSN">0020-7608</idno></series><idno type="istex">76CFC3C61BCA69059FA0465F5D7E2356883522CF</idno><idno type="DOI">10.1002/qua.21084</idno><idno type="ArticleID">QUA21084</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0020-7608</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>ab initio calculations</term><term>charge transfer</term><term>heterocyclic rings</term><term>hydrogen bonds</term><term>hydrogen fluoride</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">MP2/6‐31++G(d,p) ab initio molecular orbital calculations have been employed to characterize hydrogen‐bonded complexes between hydrogen fluoride as proton donor and aromatic azines (pyridine, pyrimidine, pyridazine, pyrazine, 1,3,5‐triazine, and 1,2,4‐triazine). Our calculations have shown that the H‐bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines‐HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its ΔEBSSE,ZPE value is 40.9 kJ · mol−1 in pyridine‐HF, whereas its corresponding values in pyrazine‐HF and 1,3,5‐triazine‐HF are 34.0 kJ · mol−1 and 26.6 kJ · mol−1, respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at meta‐position relative to the pyridine ring. There is a high linear correlation between the H‐bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge‐charge flux‐overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6‐31++G(d,p) calculations have revealed that stronger hydrogen bonds are associated with smaller H‐bond length values, larger intermolecular charge transfers and greater HF downward stretching frequency displacements. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>Victor H. Rusu</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</json:string></affiliations></json:item><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</json:string></affiliations></json:item><json:item><name>João Bosco P. Da Silva</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>hydrogen bonds</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>hydrogen fluoride</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>heterocyclic rings</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>ab initio calculations</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>charge transfer</value></json:item></subject><language><json:string>eng</json:string></language><abstract>MP2/6‐31++G(d,p) ab initio molecular orbital calculations have been employed to characterize hydrogen‐bonded complexes between hydrogen fluoride as proton donor and aromatic azines (pyridine, pyrimidine, pyridazine, pyrazine, 1,3,5‐triazine, and 1,2,4‐triazine). Our calculations have shown that the H‐bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines‐HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its ΔEBSSE,ZPE value is 40.9 kJ · mol−1 in pyridine‐HF, whereas its corresponding values in pyrazine‐HF and 1,3,5‐triazine‐HF are 34.0 kJ · mol−1 and 26.6 kJ · mol−1, respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at meta‐position relative to the pyridine ring. There is a high linear correlation between the H‐bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge‐charge flux‐overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6‐31++G(d,p) calculations have revealed that stronger hydrogen bonds are associated with smaller H‐bond length values, larger intermolecular charge transfers and greater HF downward stretching frequency displacements. © 2006 Wiley Periodicals, Inc. 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Quantum Chem.</title><idno type="pISSN">0020-7608</idno><idno type="eISSN">1097-461X</idno><idno type="DOI">10.1002/(ISSN)1097-461X</idno><imprint><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><pubPlace>Hoboken</pubPlace><date type="published" when="2006"></date><biblScope unit="volume">106</biblScope><biblScope unit="issue">13</biblScope><biblScope unit="page" from="2811">2811</biblScope><biblScope unit="page" to="2817">2817</biblScope></imprint></monogr><idno type="istex">76CFC3C61BCA69059FA0465F5D7E2356883522CF</idno><idno type="DOI">10.1002/qua.21084</idno><idno type="ArticleID">QUA21084</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>2006</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>MP2/6‐31++G(d,p) ab initio molecular orbital calculations have been employed to characterize hydrogen‐bonded complexes between hydrogen fluoride as proton donor and aromatic azines (pyridine, pyrimidine, pyridazine, pyrazine, 1,3,5‐triazine, and 1,2,4‐triazine). Our calculations have shown that the H‐bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines‐HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its ΔEBSSE,ZPE value is 40.9 kJ · mol−1 in pyridine‐HF, whereas its corresponding values in pyrazine‐HF and 1,3,5‐triazine‐HF are 34.0 kJ · mol−1 and 26.6 kJ · mol−1, respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at meta‐position relative to the pyridine ring. There is a high linear correlation between the H‐bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge‐charge flux‐overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6‐31++G(d,p) calculations have revealed that stronger hydrogen bonds are associated with smaller H‐bond length values, larger intermolecular charge transfers and greater HF downward stretching frequency displacements. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</p></abstract><textClass xml:lang="en"><keywords scheme="keyword"><list><head>Keywords</head><item><term>hydrogen bonds</term></item><item><term>hydrogen fluoride</term></item><item><term>heterocyclic rings</term></item><item><term>ab initio calculations</term></item><item><term>charge transfer</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="2006-04-03">Received</change><change when="2006-04-06">Registration</change><change when="2006">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/76CFC3C61BCA69059FA0465F5D7E2356883522CF/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>Wiley Subscription Services, Inc., A Wiley Company</publisherName><publisherLoc>Hoboken</publisherLoc></publisherInfo><doi registered="yes">10.1002/(ISSN)1097-461X</doi><issn type="print">0020-7608</issn><issn type="electronic">1097-461X</issn><idGroup><id type="product" value="QUA"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY">International Journal of Quantum Chemistry</title><title type="short">Int. 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Our calculations have shown that the H‐bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines‐HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its Δ<i>E</i><sup>BSSE,ZPE</sup> value is 40.9 kJ · mol<sup>−1</sup> in pyridine‐HF, whereas its corresponding values in pyrazine‐HF and 1,3,5‐triazine‐HF are 34.0 kJ · mol<sup>−1</sup> and 26.6 kJ · mol<sup>−1</sup>, respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at <i>meta</i>‐position relative to the pyridine ring. There is a high linear correlation between the H‐bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge‐charge flux‐overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6‐31++G(<i>d,p</i>) calculations have revealed that stronger hydrogen bonds are associated with smaller H‐bond length values, larger intermolecular charge transfers and greater HF downward stretching frequency displacements. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>H Bonds Between HF and Aromatic Azines: Ab Initio Study</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study</title></titleInfo><name type="personal"><namePart type="given">Victor H.</namePart><namePart type="family">Rusu</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Mozart N.</namePart><namePart type="family">Ramos</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">João Bosco P.</namePart><namePart type="family">Da Silva</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</affiliation><description>Correspondence: Departamento de Química Fundamental, Universidade Federal de Pernambuco (UFPE), 50740‐540, Recife (PE), Brazil</description><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article">article</genre><originInfo><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><place><placeTerm type="text">Hoboken</placeTerm></place><dateIssued encoding="w3cdtf">2006</dateIssued><dateCaptured encoding="w3cdtf">2006-04-03</dateCaptured><dateValid encoding="w3cdtf">2006-04-06</dateValid><copyrightDate encoding="w3cdtf">2006</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType><extent unit="figures">5</extent><extent unit="tables">3</extent><extent unit="references">29</extent><extent unit="words">3690</extent></physicalDescription><abstract lang="en">MP2/6‐31++G(d,p) ab initio molecular orbital calculations have been employed to characterize hydrogen‐bonded complexes between hydrogen fluoride as proton donor and aromatic azines (pyridine, pyrimidine, pyridazine, pyrazine, 1,3,5‐triazine, and 1,2,4‐triazine). Our calculations have shown that the H‐bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines‐HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its ΔEBSSE,ZPE value is 40.9 kJ · mol−1 in pyridine‐HF, whereas its corresponding values in pyrazine‐HF and 1,3,5‐triazine‐HF are 34.0 kJ · mol−1 and 26.6 kJ · mol−1, respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at meta‐position relative to the pyridine ring. There is a high linear correlation between the H‐bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge‐charge flux‐overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6‐31++G(d,p) calculations have revealed that stronger hydrogen bonds are associated with smaller H‐bond length values, larger intermolecular charge transfers and greater HF downward stretching frequency displacements. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</abstract><note type="funding">CNPq</note><note type="funding">CAPES‐PADCT</note><note type="funding">FINEP (Brazil)</note><subject lang="en"><genre>Keywords</genre><topic>hydrogen bonds</topic><topic>hydrogen fluoride</topic><topic>heterocyclic rings</topic><topic>ab initio calculations</topic><topic>charge transfer</topic></subject><relatedItem type="host"><titleInfo><title>International Journal of Quantum Chemistry</title></titleInfo><titleInfo type="abbreviated"><title>Int. J. Quantum Chem.</title></titleInfo><name type="personal"><namePart type="given">Sylvio</namePart><namePart type="family">Canuto</namePart></name><name type="personal"><namePart type="given">Alfredo</namePart><namePart type="family">Arnóbio Da Gama</namePart></name><identifier type="ISSN">0020-7608</identifier><identifier type="eISSN">1097-461X</identifier><identifier type="DOI">10.1002/(ISSN)1097-461X</identifier><identifier type="PublisherID">QUA</identifier><part><date>2006</date><detail type="title"><title>Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry</title></detail><detail type="volume"><caption>vol.</caption><number>106</number></detail><detail type="issue"><caption>no.</caption><number>13</number></detail><extent unit="pages"><start>2811</start><end>2817</end><total>7</total></extent></part></relatedItem><identifier type="istex">76CFC3C61BCA69059FA0465F5D7E2356883522CF</identifier><identifier type="DOI">10.1002/qua.21084</identifier><identifier type="ArticleID">QUA21084</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2006 Wiley Periodicals, Inc.</accessCondition><recordInfo><recordOrigin>Wiley Subscription Services, Inc., A Wiley Company</recordOrigin><recordContentSource>WILEY</recordContentSource></recordInfo></mods></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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