Dihydrogen bonds and blue‐shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with A = Li or Na and T = Be or Mg
Identifieur interne : 000F05 ( Istex/Corpus ); précédent : 000F04; suivant : 000F06Dihydrogen bonds and blue‐shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with A = Li or Na and T = Be or Mg
Auteurs : Boaz Galdino De Oliveira ; Mozart Neves RamosSource :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2010-02.
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- KwdEn :
Abstract
A theoretical study of the molecular properties of AH···HCF3 and TH2···HCF3 (A = Li or Na and T = Be or Mg) model systems has been carried out at the B3LYP/6‐311++G(3df,3pd) level of theory. Once the interactions between the proton donor (H+δ) of HCF3 and protonic hydrides (H−δ) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF3 upon the formation of the BeH2···HCF3 dihydrogen complex, in the case of LiH···HCF3, MgH2···HCF3, and NaH···HCF3, however, a red‐shift was detected on their HCF3 species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of ΔEC dihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔEC ranging from 6.67 kJ mol−1 to 19.66 kJ mol−1), whereas blue‐shifts are found in weakly bonded ones (higher value for ΔEC is 2.31 kJ mol−1). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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DOI: 10.1002/qua.21995
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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="2010-02">2010-02</date><biblScope unit="volume">110</biblScope><biblScope unit="issue">2</biblScope><biblScope unit="page" from="307">307</biblScope><biblScope unit="page" to="316">316</biblScope></imprint><idno type="ISSN">0020-7608</idno></series><idno type="istex">45AB7BA37D1396A8D38B1F934E4D207972DB835D</idno><idno type="DOI">10.1002/qua.21995</idno><idno type="ArticleID">QUA21995</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0020-7608</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>blue‐shifts</term><term>dihydrogen bonds</term><term>red‐shifts</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A theoretical study of the molecular properties of AH···HCF3 and TH2···HCF3 (A = Li or Na and T = Be or Mg) model systems has been carried out at the B3LYP/6‐311++G(3df,3pd) level of theory. Once the interactions between the proton donor (H+δ) of HCF3 and protonic hydrides (H−δ) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF3 upon the formation of the BeH2···HCF3 dihydrogen complex, in the case of LiH···HCF3, MgH2···HCF3, and NaH···HCF3, however, a red‐shift was detected on their HCF3 species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of ΔEC dihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔEC ranging from 6.67 kJ mol−1 to 19.66 kJ mol−1), whereas blue‐shifts are found in weakly bonded ones (higher value for ΔEC is 2.31 kJ mol−1). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>Boaz Galdino de Oliveira</name><affiliations><json:string>Departamento de Ciências Farmacêuticas, Universidade Federal de Pernambuco, 50740–521, Recife, PE, Brazil</json:string></affiliations></json:item><json:item><name>Mozart Neves Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739–901, Recife, PE, Brazil</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>dihydrogen bonds</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>red‐shifts</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>blue‐shifts</value></json:item></subject><language><json:string>eng</json:string></language><abstract>A theoretical study of the molecular properties of AH···HCF3 and TH2···HCF3 (A = Li or Na and T = Be or Mg) model systems has been carried out at the B3LYP/6‐311++G(3df,3pd) level of theory. Once the interactions between the proton donor (H+δ) of HCF3 and protonic hydrides (H−δ) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF3 upon the formation of the BeH2···HCF3 dihydrogen complex, in the case of LiH···HCF3, MgH2···HCF3, and NaH···HCF3, however, a red‐shift was detected on their HCF3 species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of ΔEC dihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔEC ranging from 6.67 kJ mol−1 to 19.66 kJ mol−1), whereas blue‐shifts are found in weakly bonded ones (higher value for ΔEC is 2.31 kJ mol−1). © 2009 Wiley Periodicals, Inc. 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J. 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="2010-02"></date><biblScope unit="volume">110</biblScope><biblScope unit="issue">2</biblScope><biblScope unit="page" from="307">307</biblScope><biblScope unit="page" to="316">316</biblScope></imprint></monogr><idno type="istex">45AB7BA37D1396A8D38B1F934E4D207972DB835D</idno><idno type="DOI">10.1002/qua.21995</idno><idno type="ArticleID">QUA21995</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>2010</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>A theoretical study of the molecular properties of AH···HCF3 and TH2···HCF3 (A = Li or Na and T = Be or Mg) model systems has been carried out at the B3LYP/6‐311++G(3df,3pd) level of theory. Once the interactions between the proton donor (H+δ) of HCF3 and protonic hydrides (H−δ) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF3 upon the formation of the BeH2···HCF3 dihydrogen complex, in the case of LiH···HCF3, MgH2···HCF3, and NaH···HCF3, however, a red‐shift was detected on their HCF3 species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of ΔEC dihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔEC ranging from 6.67 kJ mol−1 to 19.66 kJ mol−1), whereas blue‐shifts are found in weakly bonded ones (higher value for ΔEC is 2.31 kJ mol−1). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010</p></abstract><textClass xml:lang="en"><keywords scheme="keyword"><list><head>Keywords</head><item><term>dihydrogen bonds</term></item><item><term>red‐shifts</term></item><item><term>blue‐shifts</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="2008-09-26">Received</change><change when="2008-11-04">Registration</change><change when="2010-02">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/45AB7BA37D1396A8D38B1F934E4D207972DB835D/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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Once the interactions between the proton donor (H<sup>+δ</sup>) of HCF<sub>3</sub> and protonic hydrides (H<sup>−δ</sup>) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF<sub>3</sub> upon the formation of the BeH<sub>2</sub>···HCF<sub>3</sub> dihydrogen complex, in the case of LiH···HCF<sub>3</sub>, MgH<sub>2</sub>···HCF<sub>3</sub>, and NaH···HCF<sub>3</sub>, however, a red‐shift was detected on their HCF<sub>3</sub> species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of Δ<i>E</i><sup>C</sup> dihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔE<sup>C</sup> ranging from 6.67 kJ mol<sup>−1</sup> to 19.66 kJ mol<sup>−1</sup>), whereas blue‐shifts are found in weakly bonded ones (higher value for Δ<i>E</i><sup>C</sup> is 2.31 kJ mol<sup>−1</sup>). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Dihydrogen bonds and blue‐shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with A = Li or Na and T = Be or Mg</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>Theoretical Study of AH···HCF3 and TH2···HCF3 Model Systems</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Dihydrogen bonds and blue‐shifting hydrogen bonds: A theoretical study of AH···HCF</title></titleInfo><name type="personal"><namePart type="given">Boaz Galdino</namePart><namePart type="family">de Oliveira</namePart><affiliation>Departamento de Ciências Farmacêuticas, Universidade Federal de Pernambuco, 50740–521, Recife, PE, Brazil</affiliation><description>Correspondence: Departamento de Ciências Farmacêuticas, Universidade Federal de Pernambuco, 50740–521, Recife, PE, Brazil</description><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Mozart Neves</namePart><namePart type="family">Ramos</namePart><affiliation>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50739–901, Recife, PE, Brazil</affiliation><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">2010-02</dateIssued><dateCaptured encoding="w3cdtf">2008-09-26</dateCaptured><dateValid encoding="w3cdtf">2008-11-04</dateValid><copyrightDate encoding="w3cdtf">2010</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">7</extent><extent unit="tables">3</extent><extent unit="references">53</extent><extent unit="words">5891</extent></physicalDescription><abstract lang="en">A theoretical study of the molecular properties of AH···HCF3 and TH2···HCF3 (A = Li or Na and T = Be or Mg) model systems has been carried out at the B3LYP/6‐311++G(3df,3pd) level of theory. Once the interactions between the proton donor (H+δ) of HCF3 and protonic hydrides (H−δ) have been produced, these systems appear, at first sight, to be dihydrogen‐bonded complexes. Although a blue‐shift was observed on the HC bond of HCF3 upon the formation of the BeH2···HCF3 dihydrogen complex, in the case of LiH···HCF3, MgH2···HCF3, and NaH···HCF3, however, a red‐shift was detected on their HCF3 species. As far as B3LYP/6‐311++G(3df,3pd) calculations are concerned, we have used the quantum theory of atoms in molecules to evaluate the molecular topography and charge density, according to which higher levels of charge transfer were computed on the red‐shifted complexes. Finally, computation of ΔEC dihydrogen bond energies revealed that vibrational red‐shifts are observed in more strongly bonded complexes (values for ΔEC ranging from 6.67 kJ mol−1 to 19.66 kJ mol−1), whereas blue‐shifts are found in weakly bonded ones (higher value for ΔEC is 2.31 kJ mol−1). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010</abstract><note type="funding">CNPq and CAPES Brazilian Funding Agencies</note><subject lang="en"><genre>Keywords</genre><topic>dihydrogen bonds</topic><topic>red‐shifts</topic><topic>blue‐shifts</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">Antonio</namePart><namePart type="family">Laganà</namePart></name><name type="personal"><namePart type="given">Antonino</namePart><namePart type="family">Polimeno</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>2010</date><detail type="title"><title>7th European Conference on Computational Chemistry (EUCO‐CC7)</title></detail><detail type="volume"><caption>vol.</caption><number>110</number></detail><detail type="issue"><caption>no.</caption><number>2</number></detail><extent unit="pages"><start>307</start><end>316</end><total>10</total></extent></part></relatedItem><identifier type="istex">45AB7BA37D1396A8D38B1F934E4D207972DB835D</identifier><identifier type="DOI">10.1002/qua.21995</identifier><identifier type="ArticleID">QUA21995</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2009 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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