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CO 2 Hydration Shell Structure and Transformation
The hydration-shell of CO is characterized using Raman multivariate curve resolution (Raman-MCR) spectroscopy combined with ab initio molecular dynamics (AIMD) vibrational density of states simulations, to validate our assignment of the experimentally observed high-frequency OH band to a weak hydrog...
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| Published in: | The journal of physical chemistry letters 2017-07, Vol.8 (13), p.2971-2975 |
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| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c1543-d8cc3d97bdecc8dfc8ab174cfdd5907b154f4956419c04741731dcd40a6c9683 |
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| cites | cdi_FETCH-LOGICAL-c1543-d8cc3d97bdecc8dfc8ab174cfdd5907b154f4956419c04741731dcd40a6c9683 |
| container_end_page | 2975 |
| container_issue | 13 |
| container_start_page | 2971 |
| container_title | The journal of physical chemistry letters |
| container_volume | 8 |
| creator | Zukowski, Samual R Mitev, Pavlin D Hermansson, Kersti Ben-Amotz, Dor |
| description | The hydration-shell of CO
is characterized using Raman multivariate curve resolution (Raman-MCR) spectroscopy combined with ab initio molecular dynamics (AIMD) vibrational density of states simulations, to validate our assignment of the experimentally observed high-frequency OH band to a weak hydrogen bond between water and CO
. Our results reveal that while the hydration-shell of CO
is highly tetrahedral, it is also occasionally disrupted by the presence of entropically stabilized defects associated with the CO
-water hydrogen bond. Moreover, we find that the hydration-shell of CO
undergoes a temperature-dependent structural transformation to a highly disordered (less tetrahedral) structure, reminiscent of the transformation that takes place at higher temperatures around much larger oily molecules. The biological significance of the CO
hydration shell structural transformation is suggested by the fact that it takes place near physiological temperatures. |
| doi_str_mv | 10.1021/acs.jpclett.7b00971 |
| format | article |
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. Our results reveal that while the hydration-shell of CO
is highly tetrahedral, it is also occasionally disrupted by the presence of entropically stabilized defects associated with the CO
-water hydrogen bond. Moreover, we find that the hydration-shell of CO
undergoes a temperature-dependent structural transformation to a highly disordered (less tetrahedral) structure, reminiscent of the transformation that takes place at higher temperatures around much larger oily molecules. The biological significance of the CO
hydration shell structural transformation is suggested by the fact that it takes place near physiological temperatures.</description><identifier>ISSN: 1948-7185</identifier><identifier>EISSN: 1948-7185</identifier><identifier>DOI: 10.1021/acs.jpclett.7b00971</identifier><identifier>PMID: 28598626</identifier><language>eng</language><publisher>United States</publisher><ispartof>The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.2971-2975</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c1543-d8cc3d97bdecc8dfc8ab174cfdd5907b154f4956419c04741731dcd40a6c9683</citedby><cites>FETCH-LOGICAL-c1543-d8cc3d97bdecc8dfc8ab174cfdd5907b154f4956419c04741731dcd40a6c9683</cites><orcidid>0000-0003-4683-5401</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28598626$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-327953$$DView record from Swedish Publication Index$$Hfree_for_read</backlink></links><search><creatorcontrib>Zukowski, Samual R</creatorcontrib><creatorcontrib>Mitev, Pavlin D</creatorcontrib><creatorcontrib>Hermansson, Kersti</creatorcontrib><creatorcontrib>Ben-Amotz, Dor</creatorcontrib><title>CO 2 Hydration Shell Structure and Transformation</title><title>The journal of physical chemistry letters</title><addtitle>J Phys Chem Lett</addtitle><description>The hydration-shell of CO
is characterized using Raman multivariate curve resolution (Raman-MCR) spectroscopy combined with ab initio molecular dynamics (AIMD) vibrational density of states simulations, to validate our assignment of the experimentally observed high-frequency OH band to a weak hydrogen bond between water and CO
. Our results reveal that while the hydration-shell of CO
is highly tetrahedral, it is also occasionally disrupted by the presence of entropically stabilized defects associated with the CO
-water hydrogen bond. Moreover, we find that the hydration-shell of CO
undergoes a temperature-dependent structural transformation to a highly disordered (less tetrahedral) structure, reminiscent of the transformation that takes place at higher temperatures around much larger oily molecules. The biological significance of the CO
hydration shell structural transformation is suggested by the fact that it takes place near physiological temperatures.</description><issn>1948-7185</issn><issn>1948-7185</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNpNkNFKwzAUQIMobk6_QJB-gK25Tdokj2NOJwz2sOFrSG9S7ejWkbTI_t5q5_Dp3odz7oVDyD3QBGgKTwZDsj1g7do2EQWlSsAFGYPiMhYgs8t_-4jchLClNFdUimsySmWmZJ7mYwKzVZRGi6P1pq2afbT-dHUdrVvfYdt5F5m9jTbe7EPZ-N0vckuuSlMHd3eaE7J5mW9mi3i5en2bTZcxQsZZbCUis0oU1iFKW6I0BQiOpbWZoqLooZKrLOegkHLBQTCwaDk1Oapcsgl5HM6GL3foCn3w1c74o25MpZ-r96lu_IfuOs1SoTLW42zA0TcheFeeBaD6J5fuc-lTLn3K1VsPg9V_2Dl7dv76sG8UnGk8</recordid><startdate>20170706</startdate><enddate>20170706</enddate><creator>Zukowski, Samual R</creator><creator>Mitev, Pavlin D</creator><creator>Hermansson, Kersti</creator><creator>Ben-Amotz, Dor</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>ADTPV</scope><scope>AOWAS</scope><scope>BTSUP</scope><scope>DF2</scope><orcidid>https://orcid.org/0000-0003-4683-5401</orcidid></search><sort><creationdate>20170706</creationdate><title>CO 2 Hydration Shell Structure and Transformation</title><author>Zukowski, Samual R ; Mitev, Pavlin D ; Hermansson, Kersti ; Ben-Amotz, Dor</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1543-d8cc3d97bdecc8dfc8ab174cfdd5907b154f4956419c04741731dcd40a6c9683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zukowski, Samual R</creatorcontrib><creatorcontrib>Mitev, Pavlin D</creatorcontrib><creatorcontrib>Hermansson, Kersti</creatorcontrib><creatorcontrib>Ben-Amotz, Dor</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>SwePub</collection><collection>SwePub Articles</collection><collection>SwePub Editorial</collection><collection>SWEPUB Uppsala universitet</collection><jtitle>The journal of physical chemistry letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zukowski, Samual R</au><au>Mitev, Pavlin D</au><au>Hermansson, Kersti</au><au>Ben-Amotz, Dor</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>CO 2 Hydration Shell Structure and Transformation</atitle><jtitle>The journal of physical chemistry letters</jtitle><addtitle>J Phys Chem Lett</addtitle><date>2017-07-06</date><risdate>2017</risdate><volume>8</volume><issue>13</issue><spage>2971</spage><epage>2975</epage><pages>2971-2975</pages><issn>1948-7185</issn><eissn>1948-7185</eissn><abstract>The hydration-shell of CO
is characterized using Raman multivariate curve resolution (Raman-MCR) spectroscopy combined with ab initio molecular dynamics (AIMD) vibrational density of states simulations, to validate our assignment of the experimentally observed high-frequency OH band to a weak hydrogen bond between water and CO
. Our results reveal that while the hydration-shell of CO
is highly tetrahedral, it is also occasionally disrupted by the presence of entropically stabilized defects associated with the CO
-water hydrogen bond. Moreover, we find that the hydration-shell of CO
undergoes a temperature-dependent structural transformation to a highly disordered (less tetrahedral) structure, reminiscent of the transformation that takes place at higher temperatures around much larger oily molecules. The biological significance of the CO
hydration shell structural transformation is suggested by the fact that it takes place near physiological temperatures.</abstract><cop>United States</cop><pmid>28598626</pmid><doi>10.1021/acs.jpclett.7b00971</doi><tpages>5</tpages><orcidid>https://orcid.org/0000-0003-4683-5401</orcidid></addata></record> |
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| ispartof | The journal of physical chemistry letters, 2017-07, Vol.8 (13), p.2971-2975 |
| issn | 1948-7185 1948-7185 |
| language | eng |
| recordid | cdi_swepub_primary_oai_DiVA_org_uu_327953 |
| source | American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list) |
| title | CO 2 Hydration Shell Structure and Transformation |
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