Pressure-induced conformation transition of o-phenylene solvated in bulk hydrocarbons.
Identifieur interne : 001793 ( PubMed/Corpus ); précédent : 001792; suivant : 001794Pressure-induced conformation transition of o-phenylene solvated in bulk hydrocarbons.
Auteurs : Massimo Riello ; Giovanni Doni ; Sorin V. Filip ; Martin Gold ; Alessandro De VitaSource :
- The journal of physical chemistry. B [ 1520-5207 ] ; 2014.
Abstract
The conformational behavior of o-phenylene 8-mers and 10-mers solvated in a series of linear alkane solvents by means of classical molecular dynamics and first-principles calculations was studied. Irrespective of the solvent used, we find that at ambient pressure the molecule sits in the well-defined close-helical arrangement previously observed in light polar solvents. However, for pressures greater than 50 atm, and for tetradecane or larger solvent molecules, our simulations predict that o-phenylene undergoes a conformational transition to an uncoiled, extended geometry with a 35% longer head-to-tail distance and a much larger overlap between its lateral aromatic ring groups. The free energy barrier for the transition was studied as a function of pressure and temperature for both solute molecules in butane and hexadecane. Gas-phase density functional theory-based nudged elastic band calculations on 8-mer and 10-mer o-phenylene were used to estimate how the pressure-induced transition energy barrier changes with solute length. Our results indicate that a sufficiently large solvent molecule size is the key factor enabling a configuration transition upon pressure changes and that longer solute molecules associate with higher conformation transition energy barriers. This suggests the possibility of designing systems in which a solute molecule can be selectively "activated" by a controlled conformation transition achieved at a predefined set of pressure and temperature conditions.
DOI: 10.1021/jp5096272
PubMed: 25380225
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Filip</name></author><author><name sortKey="Gold, Martin" sort="Gold, Martin" uniqKey="Gold M" first="Martin" last="Gold">Martin Gold</name></author><author><name sortKey="De Vita, Alessandro" sort="De Vita, Alessandro" uniqKey="De Vita A" first="Alessandro" last="De Vita">Alessandro De Vita</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2014">2014</date><idno type="RBID">pubmed:25380225</idno><idno type="pmid">25380225</idno><idno type="doi">10.1021/jp5096272</idno><idno type="wicri:Area/PubMed/Corpus">001793</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">001793</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Pressure-induced conformation transition of o-phenylene solvated in bulk hydrocarbons.</title><author><name sortKey="Riello, Massimo" sort="Riello, Massimo" uniqKey="Riello M" first="Massimo" last="Riello">Massimo Riello</name><affiliation><nlm:affiliation>Physics Department, King's College London, Strand , London WC2R 2NS, United Kingdom.</nlm:affiliation></affiliation></author><author><name sortKey="Doni, Giovanni" sort="Doni, Giovanni" uniqKey="Doni G" first="Giovanni" last="Doni">Giovanni Doni</name></author><author><name sortKey="Filip, Sorin V" sort="Filip, Sorin V" uniqKey="Filip S" first="Sorin V" last="Filip">Sorin V. Filip</name></author><author><name sortKey="Gold, Martin" sort="Gold, Martin" uniqKey="Gold M" first="Martin" last="Gold">Martin Gold</name></author><author><name sortKey="De Vita, Alessandro" sort="De Vita, Alessandro" uniqKey="De Vita A" first="Alessandro" last="De Vita">Alessandro De Vita</name></author></analytic><series><title level="j">The journal of physical chemistry. B</title><idno type="eISSN">1520-5207</idno><imprint><date when="2014" type="published">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The conformational behavior of o-phenylene 8-mers and 10-mers solvated in a series of linear alkane solvents by means of classical molecular dynamics and first-principles calculations was studied. Irrespective of the solvent used, we find that at ambient pressure the molecule sits in the well-defined close-helical arrangement previously observed in light polar solvents. However, for pressures greater than 50 atm, and for tetradecane or larger solvent molecules, our simulations predict that o-phenylene undergoes a conformational transition to an uncoiled, extended geometry with a 35% longer head-to-tail distance and a much larger overlap between its lateral aromatic ring groups. The free energy barrier for the transition was studied as a function of pressure and temperature for both solute molecules in butane and hexadecane. Gas-phase density functional theory-based nudged elastic band calculations on 8-mer and 10-mer o-phenylene were used to estimate how the pressure-induced transition energy barrier changes with solute length. Our results indicate that a sufficiently large solvent molecule size is the key factor enabling a configuration transition upon pressure changes and that longer solute molecules associate with higher conformation transition energy barriers. This suggests the possibility of designing systems in which a solute molecule can be selectively "activated" by a controlled conformation transition achieved at a predefined set of pressure and temperature conditions. </div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">25380225</PMID><DateCompleted><Year>2015</Year><Month>05</Month><Day>21</Day></DateCompleted><DateRevised><Year>2014</Year><Month>11</Month><Day>26</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1520-5207</ISSN><JournalIssue CitedMedium="Internet"><Volume>118</Volume><Issue>47</Issue><PubDate><Year>2014</Year><Month>Nov</Month><Day>26</Day></PubDate></JournalIssue><Title>The journal of physical chemistry. B</Title><ISOAbbreviation>J Phys Chem B</ISOAbbreviation></Journal><ArticleTitle>Pressure-induced conformation transition of o-phenylene solvated in bulk hydrocarbons.</ArticleTitle><Pagination><MedlinePgn>13689-96</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/jp5096272</ELocationID><Abstract><AbstractText>The conformational behavior of o-phenylene 8-mers and 10-mers solvated in a series of linear alkane solvents by means of classical molecular dynamics and first-principles calculations was studied. Irrespective of the solvent used, we find that at ambient pressure the molecule sits in the well-defined close-helical arrangement previously observed in light polar solvents. However, for pressures greater than 50 atm, and for tetradecane or larger solvent molecules, our simulations predict that o-phenylene undergoes a conformational transition to an uncoiled, extended geometry with a 35% longer head-to-tail distance and a much larger overlap between its lateral aromatic ring groups. The free energy barrier for the transition was studied as a function of pressure and temperature for both solute molecules in butane and hexadecane. Gas-phase density functional theory-based nudged elastic band calculations on 8-mer and 10-mer o-phenylene were used to estimate how the pressure-induced transition energy barrier changes with solute length. Our results indicate that a sufficiently large solvent molecule size is the key factor enabling a configuration transition upon pressure changes and that longer solute molecules associate with higher conformation transition energy barriers. This suggests the possibility of designing systems in which a solute molecule can be selectively "activated" by a controlled conformation transition achieved at a predefined set of pressure and temperature conditions. </AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Riello</LastName><ForeName>Massimo</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Physics Department, King's College London, Strand , London WC2R 2NS, United Kingdom.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Doni</LastName><ForeName>Giovanni</ForeName><Initials>G</Initials></Author><Author ValidYN="Y"><LastName>Filip</LastName><ForeName>Sorin V</ForeName><Initials>SV</Initials></Author><Author ValidYN="Y"><LastName>Gold</LastName><ForeName>Martin</ForeName><Initials>M</Initials></Author><Author ValidYN="Y"><LastName>De Vita</LastName><ForeName>Alessandro</ForeName><Initials>A</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2014</Year><Month>11</Month><Day>17</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Phys Chem B</MedlineTA><NlmUniqueID>101157530</NlmUniqueID><ISSNLinking>1520-5207</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2014</Year><Month>11</Month><Day>8</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2014</Year><Month>11</Month><Day>8</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2014</Year><Month>11</Month><Day>8</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">25380225</ArticleId><ArticleId IdType="doi">10.1021/jp5096272</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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