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Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach
The 1/1 diacetyl/water complex is of atmospheric relevance. Previous experimental and theoretical studies have focused on two isomeric forms, and geometry optimizations were carried out on them. Herein, we propose a six-step methodological approach based on topological properties to search for and c...
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| Published in: | Journal of molecular modeling 2015-08, Vol.21 (8), p.214-214, Article 214 |
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| container_title | Journal of molecular modeling |
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| creator | Dargent, D. Zins, E. L. Madebène, B. Alikhani, M. E. |
| description | The 1/1 diacetyl/water complex is of atmospheric relevance. Previous experimental and theoretical studies have focused on two isomeric forms, and geometry optimizations were carried out on them. Herein, we propose a six-step methodological approach based on topological properties to search for and characterize all of the isomeric forms of the 1/1 noncovalent diacetyl/water complex: (1) a molecular electrostatic potential (MESP) study to get an overview of the
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regions on the molecular surfaces of the separate molecules (diacetyl and water); (2) a topological (QTAIM and ELF) study allowing thorough characterization of the electron densities (QTAIM) and irreducible ELF basins of the separate molecules; (3) full optimization of the predicted structures based on the interaction between complementary reaction sites; (4) energetic characterization based on a symmetry-adapted perturbation theory (SAPT) analysis; (5) topological characterization of the optimized complexes; (6) analysis of the complexes in terms of orbital overlaps (natural bond orbitals, NBO analysis). Using this approach, in addition to achieving the topological characterization of the two isomeric forms already reported, a third possible isomer was identified and characterized.
Graphical Abstract
Topological tools to study monohydrated complexes |
| doi_str_mv | 10.1007/s00894-015-2751-9 |
| format | article |
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regions on the molecular surfaces of the separate molecules (diacetyl and water); (2) a topological (QTAIM and ELF) study allowing thorough characterization of the electron densities (QTAIM) and irreducible ELF basins of the separate molecules; (3) full optimization of the predicted structures based on the interaction between complementary reaction sites; (4) energetic characterization based on a symmetry-adapted perturbation theory (SAPT) analysis; (5) topological characterization of the optimized complexes; (6) analysis of the complexes in terms of orbital overlaps (natural bond orbitals, NBO analysis). Using this approach, in addition to achieving the topological characterization of the two isomeric forms already reported, a third possible isomer was identified and characterized.
Graphical Abstract
Topological tools to study monohydrated complexes</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-015-2751-9</identifier><identifier>PMID: 26224601</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemical Sciences ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Diacetyl - chemistry ; Isomerism ; Models, Molecular ; Molecular Medicine ; Original Paper ; Quantum Theory ; Static Electricity ; Theoretical and Computational Chemistry ; Water - chemistry</subject><ispartof>Journal of molecular modeling, 2015-08, Vol.21 (8), p.214-214, Article 214</ispartof><rights>Springer-Verlag Berlin Heidelberg 2015</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c421t-64675325ef1243c7f31a6df22438c81e7901676441f0b0970ec518b91451eb523</citedby><cites>FETCH-LOGICAL-c421t-64675325ef1243c7f31a6df22438c81e7901676441f0b0970ec518b91451eb523</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,777,781,882,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26224601$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.sorbonne-universite.fr/hal-01196789$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Dargent, D.</creatorcontrib><creatorcontrib>Zins, E. L.</creatorcontrib><creatorcontrib>Madebène, B.</creatorcontrib><creatorcontrib>Alikhani, M. E.</creatorcontrib><title>Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>The 1/1 diacetyl/water complex is of atmospheric relevance. Previous experimental and theoretical studies have focused on two isomeric forms, and geometry optimizations were carried out on them. Herein, we propose a six-step methodological approach based on topological properties to search for and characterize all of the isomeric forms of the 1/1 noncovalent diacetyl/water complex: (1) a molecular electrostatic potential (MESP) study to get an overview of the
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regions on the molecular surfaces of the separate molecules (diacetyl and water); (2) a topological (QTAIM and ELF) study allowing thorough characterization of the electron densities (QTAIM) and irreducible ELF basins of the separate molecules; (3) full optimization of the predicted structures based on the interaction between complementary reaction sites; (4) energetic characterization based on a symmetry-adapted perturbation theory (SAPT) analysis; (5) topological characterization of the optimized complexes; (6) analysis of the complexes in terms of orbital overlaps (natural bond orbitals, NBO analysis). Using this approach, in addition to achieving the topological characterization of the two isomeric forms already reported, a third possible isomer was identified and characterized.
Graphical Abstract
Topological tools to study monohydrated complexes</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemical Sciences</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Diacetyl - chemistry</subject><subject>Isomerism</subject><subject>Models, Molecular</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Quantum Theory</subject><subject>Static Electricity</subject><subject>Theoretical and Computational Chemistry</subject><subject>Water - chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNp9kU1v1DAQhq0K1K5KfwAX5CMcws44_oiPVQW00kpcytnyOk7iKolDnFD67_Eq7R45jTV-5tFoXkI-InxFALVPAJXmBaAomBJY6AuyA82rQgAr35EdSoSCaQ5X5CalJwBAJqRg7JJcMckYl4A74h7jFPvYBmd7GsYU2m5J-bFEunSe4h5pHazzy0u_f7aLn6mLw9T7v7S1YfQ1XVMYW2rp6J_p4Jcu1mednaY5Wtd9IO8b2yd_81qvya_v3x7v7ovDzx8Pd7eHwnGGSyG5VKJkwjfIeOlUU6KVdZM3LStXoVcaUCrJOTZwBK3AO4HVUSMX6I-Cldfky-btbG-mOQx2fjHRBnN_ezCnHiBqqSr9BzP7eWPzir9XnxYzhOR839vRxzUZVACykgA6o7ihbo4pzb45uxHMKQqzRZH1wpyiMKeZT6_69Tj4-jzxdvgMsA1I-Wts_Wye4jqP-Tz_sf4DybaRfg</recordid><startdate>20150801</startdate><enddate>20150801</enddate><creator>Dargent, D.</creator><creator>Zins, E. L.</creator><creator>Madebène, B.</creator><creator>Alikhani, M. E.</creator><general>Springer Berlin Heidelberg</general><general>Springer Verlag (Germany)</general><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><scope>1XC</scope><scope>VOOES</scope></search><sort><creationdate>20150801</creationdate><title>Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach</title><author>Dargent, D. ; Zins, E. L. ; Madebène, B. ; Alikhani, M. E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c421t-64675325ef1243c7f31a6df22438c81e7901676441f0b0970ec518b91451eb523</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemical Sciences</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Diacetyl - chemistry</topic><topic>Isomerism</topic><topic>Models, Molecular</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Quantum Theory</topic><topic>Static Electricity</topic><topic>Theoretical and Computational Chemistry</topic><topic>Water - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dargent, D.</creatorcontrib><creatorcontrib>Zins, E. L.</creatorcontrib><creatorcontrib>Madebène, B.</creatorcontrib><creatorcontrib>Alikhani, M. E.</creatorcontrib><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><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dargent, D.</au><au>Zins, E. L.</au><au>Madebène, B.</au><au>Alikhani, M. E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2015-08-01</date><risdate>2015</risdate><volume>21</volume><issue>8</issue><spage>214</spage><epage>214</epage><pages>214-214</pages><artnum>214</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The 1/1 diacetyl/water complex is of atmospheric relevance. Previous experimental and theoretical studies have focused on two isomeric forms, and geometry optimizations were carried out on them. Herein, we propose a six-step methodological approach based on topological properties to search for and characterize all of the isomeric forms of the 1/1 noncovalent diacetyl/water complex: (1) a molecular electrostatic potential (MESP) study to get an overview of the
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regions on the molecular surfaces of the separate molecules (diacetyl and water); (2) a topological (QTAIM and ELF) study allowing thorough characterization of the electron densities (QTAIM) and irreducible ELF basins of the separate molecules; (3) full optimization of the predicted structures based on the interaction between complementary reaction sites; (4) energetic characterization based on a symmetry-adapted perturbation theory (SAPT) analysis; (5) topological characterization of the optimized complexes; (6) analysis of the complexes in terms of orbital overlaps (natural bond orbitals, NBO analysis). Using this approach, in addition to achieving the topological characterization of the two isomeric forms already reported, a third possible isomer was identified and characterized.
Graphical Abstract
Topological tools to study monohydrated complexes</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>26224601</pmid><doi>10.1007/s00894-015-2751-9</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| subjects | Characterization and Evaluation of Materials Chemical Sciences Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Diacetyl - chemistry Isomerism Models, Molecular Molecular Medicine Original Paper Quantum Theory Static Electricity Theoretical and Computational Chemistry Water - chemistry |
| title | Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach |
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