Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study
The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical propert...
Gespeichert in:
| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2009-01, Vol.11 (41), p.9431-9439 |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 9439 |
|---|---|
| container_issue | 41 |
| container_start_page | 9431 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 11 |
| creator | RAMONDO, Fabio TANZI, Luana CAMPETELLA, Marco GONTRANI, Lorenzo MANCINI, Giordano PIERETTI, Andrea SADUN, Claudia |
| description | The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical properties of aqueous pyrazole solutions have been studied by molecular dynamics simulations. Finally, the structure of pyrazole-water solutions at different concentrations has been investigated by energy dispersive X-ray diffraction and experimental results have been compared to calculations. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol. |
| doi_str_mv | 10.1039/b909388e |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_733681607</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>733681607</sourcerecordid><originalsourceid>FETCH-LOGICAL-c332t-7fe0092863ca7062f388ee49f798dae656f575cd1906ef5a56c62634fab821e63</originalsourceid><addsrcrecordid>eNpFkF1LwzAUhoMobk7BXyC5Eb2p5qNNE-_GUCcMvFHwQihZeoKVrplJitRfb7fVeXUOvM954TwInVNyQwlXt0tFFJcSDtCYpoInisj0cL_nYoROQvgkhNCM8mM0okpywpkYo_d5V3odK9dgZ3FZ6R9XQ8BVg791BI-Dq9tNeofXnd-GN3iK4wc4D7Eyusa6KfFb4nXXX1vrtdmWhdiW3Sk6sroOcDbMCXp9uH-ZzZPF8-PTbLpIDOcsJrkFQhSTghudE8Hs5hVIlc2VLDWITNgsz0xJFRFgM50JI5jgqdVLySgIPkFXu961d18thFisqmCgrnUDrg1FzrmQVJC8J693pPEuBA-2WPtqpX1XUFJsVBZ_Knv0Yihtlyso_8HBXQ9cDoAOvYj-9cZUYc8xRhkjUvFftWN7Hw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>733681607</pqid></control><display><type>article</type><title>Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study</title><source>MEDLINE</source><source>Royal Society Of Chemistry Journals 2008-</source><source>Alma/SFX Local Collection</source><creator>RAMONDO, Fabio ; TANZI, Luana ; CAMPETELLA, Marco ; GONTRANI, Lorenzo ; MANCINI, Giordano ; PIERETTI, Andrea ; SADUN, Claudia</creator><creatorcontrib>RAMONDO, Fabio ; TANZI, Luana ; CAMPETELLA, Marco ; GONTRANI, Lorenzo ; MANCINI, Giordano ; PIERETTI, Andrea ; SADUN, Claudia</creatorcontrib><description>The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical properties of aqueous pyrazole solutions have been studied by molecular dynamics simulations. Finally, the structure of pyrazole-water solutions at different concentrations has been investigated by energy dispersive X-ray diffraction and experimental results have been compared to calculations. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/b909388e</identifier><identifier>PMID: 19830326</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Chemistry ; Exact sciences and technology ; General and physical chemistry ; Molecular Conformation ; Molecular Dynamics Simulation ; Pyrazoles - chemistry ; Quantum Theory ; Solutions ; Solvents - chemistry ; Water - chemistry ; X-Ray Diffraction</subject><ispartof>Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (41), p.9431-9439</ispartof><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c332t-7fe0092863ca7062f388ee49f798dae656f575cd1906ef5a56c62634fab821e63</citedby><cites>FETCH-LOGICAL-c332t-7fe0092863ca7062f388ee49f798dae656f575cd1906ef5a56c62634fab821e63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=22122089$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19830326$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>RAMONDO, Fabio</creatorcontrib><creatorcontrib>TANZI, Luana</creatorcontrib><creatorcontrib>CAMPETELLA, Marco</creatorcontrib><creatorcontrib>GONTRANI, Lorenzo</creatorcontrib><creatorcontrib>MANCINI, Giordano</creatorcontrib><creatorcontrib>PIERETTI, Andrea</creatorcontrib><creatorcontrib>SADUN, Claudia</creatorcontrib><title>Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical properties of aqueous pyrazole solutions have been studied by molecular dynamics simulations. Finally, the structure of pyrazole-water solutions at different concentrations has been investigated by energy dispersive X-ray diffraction and experimental results have been compared to calculations. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol.</description><subject>Chemistry</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Molecular Conformation</subject><subject>Molecular Dynamics Simulation</subject><subject>Pyrazoles - chemistry</subject><subject>Quantum Theory</subject><subject>Solutions</subject><subject>Solvents - chemistry</subject><subject>Water - chemistry</subject><subject>X-Ray Diffraction</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpFkF1LwzAUhoMobk7BXyC5Eb2p5qNNE-_GUCcMvFHwQihZeoKVrplJitRfb7fVeXUOvM954TwInVNyQwlXt0tFFJcSDtCYpoInisj0cL_nYoROQvgkhNCM8mM0okpywpkYo_d5V3odK9dgZ3FZ6R9XQ8BVg791BI-Dq9tNeofXnd-GN3iK4wc4D7Eyusa6KfFb4nXXX1vrtdmWhdiW3Sk6sroOcDbMCXp9uH-ZzZPF8-PTbLpIDOcsJrkFQhSTghudE8Hs5hVIlc2VLDWITNgsz0xJFRFgM50JI5jgqdVLySgIPkFXu961d18thFisqmCgrnUDrg1FzrmQVJC8J693pPEuBA-2WPtqpX1XUFJsVBZ_Knv0Yihtlyso_8HBXQ9cDoAOvYj-9cZUYc8xRhkjUvFftWN7Hw</recordid><startdate>20090101</startdate><enddate>20090101</enddate><creator>RAMONDO, Fabio</creator><creator>TANZI, Luana</creator><creator>CAMPETELLA, Marco</creator><creator>GONTRANI, Lorenzo</creator><creator>MANCINI, Giordano</creator><creator>PIERETTI, Andrea</creator><creator>SADUN, Claudia</creator><general>Royal Society of Chemistry</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20090101</creationdate><title>Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study</title><author>RAMONDO, Fabio ; TANZI, Luana ; CAMPETELLA, Marco ; GONTRANI, Lorenzo ; MANCINI, Giordano ; PIERETTI, Andrea ; SADUN, Claudia</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c332t-7fe0092863ca7062f388ee49f798dae656f575cd1906ef5a56c62634fab821e63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Chemistry</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>Molecular Conformation</topic><topic>Molecular Dynamics Simulation</topic><topic>Pyrazoles - chemistry</topic><topic>Quantum Theory</topic><topic>Solutions</topic><topic>Solvents - chemistry</topic><topic>Water - chemistry</topic><topic>X-Ray Diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>RAMONDO, Fabio</creatorcontrib><creatorcontrib>TANZI, Luana</creatorcontrib><creatorcontrib>CAMPETELLA, Marco</creatorcontrib><creatorcontrib>GONTRANI, Lorenzo</creatorcontrib><creatorcontrib>MANCINI, Giordano</creatorcontrib><creatorcontrib>PIERETTI, Andrea</creatorcontrib><creatorcontrib>SADUN, Claudia</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>RAMONDO, Fabio</au><au>TANZI, Luana</au><au>CAMPETELLA, Marco</au><au>GONTRANI, Lorenzo</au><au>MANCINI, Giordano</au><au>PIERETTI, Andrea</au><au>SADUN, Claudia</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2009-01-01</date><risdate>2009</risdate><volume>11</volume><issue>41</issue><spage>9431</spage><epage>9439</epage><pages>9431-9439</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical properties of aqueous pyrazole solutions have been studied by molecular dynamics simulations. Finally, the structure of pyrazole-water solutions at different concentrations has been investigated by energy dispersive X-ray diffraction and experimental results have been compared to calculations. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>19830326</pmid><doi>10.1039/b909388e</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (41), p.9431-9439 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_733681607 |
| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Chemistry Exact sciences and technology General and physical chemistry Molecular Conformation Molecular Dynamics Simulation Pyrazoles - chemistry Quantum Theory Solutions Solvents - chemistry Water - chemistry X-Ray Diffraction |
| title | Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-01T17%3A11%3A25IST&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=Hydration%20of%20diazoles%20in%20water%20solution:%20pyrazole.%20A%20theoretical%20and%20X-ray%20diffraction%20study&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=RAMONDO,%20Fabio&rft.date=2009-01-01&rft.volume=11&rft.issue=41&rft.spage=9431&rft.epage=9439&rft.pages=9431-9439&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/b909388e&rft_dat=%3Cproquest_cross%3E733681607%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=733681607&rft_id=info:pmid/19830326&rfr_iscdi=true |