The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study
The formation mechanism is always a fundamental and confused issue for polyoxometalate chemistry. Two formation mechanisms (M1 and M2) of the Lindqvist anion [W(6)O(19)](2-) have been adopted to investigate it's self-assembly reaction pathways at a density functional theory (DFT) level. The pot...
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| Veröffentlicht in: | Dalton transactions : an international journal of inorganic chemistry 2012-01, Vol.41 (37), p.11361-11368 |
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| container_title | Dalton transactions : an international journal of inorganic chemistry |
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| creator | Lang, Zhong-Ling Guan, Wei Yan, Li-Kai Wen, Shi-Zheng Su, Zhong-Min Hao, Li-Zhu |
| description | The formation mechanism is always a fundamental and confused issue for polyoxometalate chemistry. Two formation mechanisms (M1 and M2) of the Lindqvist anion [W(6)O(19)](2-) have been adopted to investigate it's self-assembly reaction pathways at a density functional theory (DFT) level. The potential energy surfaces reveal that both the mechanisms are thermodynamically favorable and overall barrierless at room temperature, but M2 is slightly dominant to M1. The formation of the pentanuclear species [W(5)O(16)](2-) and [W(5)O(15)(OH)](-) are recognized as the rate-determining steps in the whole assembly polymerization processes. These two steps involve the highest energy barriers with 30.48 kcal mol(-1) and 28.90 kcal mol(-1), respectively, for M1 and M2. [W(4)O(13)](2-) and [W(4)O(12)(OH)](-) are proved to be the most stable building blocks. In addition, DFT results reveal that the formation of [W(3)O(10)](2-) experiences a lower barrier along the chain channel. |
| doi_str_mv | 10.1039/c2dt31166f |
| format | Article |
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Two formation mechanisms (M1 and M2) of the Lindqvist anion [W(6)O(19)](2-) have been adopted to investigate it's self-assembly reaction pathways at a density functional theory (DFT) level. The potential energy surfaces reveal that both the mechanisms are thermodynamically favorable and overall barrierless at room temperature, but M2 is slightly dominant to M1. The formation of the pentanuclear species [W(5)O(16)](2-) and [W(5)O(15)(OH)](-) are recognized as the rate-determining steps in the whole assembly polymerization processes. These two steps involve the highest energy barriers with 30.48 kcal mol(-1) and 28.90 kcal mol(-1), respectively, for M1 and M2. [W(4)O(13)](2-) and [W(4)O(12)(OH)](-) are proved to be the most stable building blocks. In addition, DFT results reveal that the formation of [W(3)O(10)](2-) experiences a lower barrier along the chain channel.</description><identifier>ISSN: 1477-9226</identifier><identifier>EISSN: 1477-9234</identifier><identifier>DOI: 10.1039/c2dt31166f</identifier><identifier>PMID: 22886001</identifier><language>eng</language><publisher>England</publisher><subject>Anions ; Models, Molecular ; Quantum Theory ; Solutions ; Tungsten Compounds - chemistry ; Water - chemistry</subject><ispartof>Dalton transactions : an international journal of inorganic chemistry, 2012-01, Vol.41 (37), p.11361-11368</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c283t-eaa64901501f623367ecaea04e65269bd0e9c8afffd2d30b0ce50f5cf9074fac3</citedby><cites>FETCH-LOGICAL-c283t-eaa64901501f623367ecaea04e65269bd0e9c8afffd2d30b0ce50f5cf9074fac3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22886001$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Lang, Zhong-Ling</creatorcontrib><creatorcontrib>Guan, Wei</creatorcontrib><creatorcontrib>Yan, Li-Kai</creatorcontrib><creatorcontrib>Wen, Shi-Zheng</creatorcontrib><creatorcontrib>Su, Zhong-Min</creatorcontrib><creatorcontrib>Hao, Li-Zhu</creatorcontrib><title>The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study</title><title>Dalton transactions : an international journal of inorganic chemistry</title><addtitle>Dalton Trans</addtitle><description>The formation mechanism is always a fundamental and confused issue for polyoxometalate chemistry. Two formation mechanisms (M1 and M2) of the Lindqvist anion [W(6)O(19)](2-) have been adopted to investigate it's self-assembly reaction pathways at a density functional theory (DFT) level. The potential energy surfaces reveal that both the mechanisms are thermodynamically favorable and overall barrierless at room temperature, but M2 is slightly dominant to M1. The formation of the pentanuclear species [W(5)O(16)](2-) and [W(5)O(15)(OH)](-) are recognized as the rate-determining steps in the whole assembly polymerization processes. These two steps involve the highest energy barriers with 30.48 kcal mol(-1) and 28.90 kcal mol(-1), respectively, for M1 and M2. [W(4)O(13)](2-) and [W(4)O(12)(OH)](-) are proved to be the most stable building blocks. In addition, DFT results reveal that the formation of [W(3)O(10)](2-) experiences a lower barrier along the chain channel.</description><subject>Anions</subject><subject>Models, Molecular</subject><subject>Quantum Theory</subject><subject>Solutions</subject><subject>Tungsten Compounds - chemistry</subject><subject>Water - chemistry</subject><issn>1477-9226</issn><issn>1477-9234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpFkEtLw0AUhQdRbK1u_AEySxGi80gmGXdSfEGhm4oLkTCduUMjebS5EyH_3oRWXd3LOR-HwyHkkrNbzqS-s8IFyblS_ohMeZymkRYyPv77hZqQM8QvxoRgiTglEyGyTDHGpwRXG6AIpY8MIlTrsqcV2I2pC6xo42kY7EVRu913gYEOclPTj3e15PpTRLSoqdl10HRIsSm7MLj31FAHNRahp76r7aiZcsxp2p5i6Fx_Tk68KREuDndG3p4eV_OXaLF8fp0_LCIrMhkiMEbFmvGEca-ElCoFa8CwGFQilF47BtpmxnvvhJNszSwkzCfWa5bG3lg5I9f73G3bDC0x5FWBFsrS1GPlfBgvS3TKsmRAb_aobRvEFny-bYvKtP0AjZzO_0ce4KtDbreuwP2hv6vKH-7QeUU</recordid><startdate>20120101</startdate><enddate>20120101</enddate><creator>Lang, Zhong-Ling</creator><creator>Guan, Wei</creator><creator>Yan, Li-Kai</creator><creator>Wen, Shi-Zheng</creator><creator>Su, Zhong-Min</creator><creator>Hao, Li-Zhu</creator><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>20120101</creationdate><title>The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study</title><author>Lang, Zhong-Ling ; Guan, Wei ; Yan, Li-Kai ; Wen, Shi-Zheng ; Su, Zhong-Min ; Hao, Li-Zhu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c283t-eaa64901501f623367ecaea04e65269bd0e9c8afffd2d30b0ce50f5cf9074fac3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Anions</topic><topic>Models, Molecular</topic><topic>Quantum Theory</topic><topic>Solutions</topic><topic>Tungsten Compounds - chemistry</topic><topic>Water - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lang, Zhong-Ling</creatorcontrib><creatorcontrib>Guan, Wei</creatorcontrib><creatorcontrib>Yan, Li-Kai</creatorcontrib><creatorcontrib>Wen, Shi-Zheng</creatorcontrib><creatorcontrib>Su, Zhong-Min</creatorcontrib><creatorcontrib>Hao, Li-Zhu</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><jtitle>Dalton transactions : an international journal of inorganic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lang, Zhong-Ling</au><au>Guan, Wei</au><au>Yan, Li-Kai</au><au>Wen, Shi-Zheng</au><au>Su, Zhong-Min</au><au>Hao, Li-Zhu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study</atitle><jtitle>Dalton transactions : an international journal of inorganic chemistry</jtitle><addtitle>Dalton Trans</addtitle><date>2012-01-01</date><risdate>2012</risdate><volume>41</volume><issue>37</issue><spage>11361</spage><epage>11368</epage><pages>11361-11368</pages><issn>1477-9226</issn><eissn>1477-9234</eissn><abstract>The formation mechanism is always a fundamental and confused issue for polyoxometalate chemistry. Two formation mechanisms (M1 and M2) of the Lindqvist anion [W(6)O(19)](2-) have been adopted to investigate it's self-assembly reaction pathways at a density functional theory (DFT) level. The potential energy surfaces reveal that both the mechanisms are thermodynamically favorable and overall barrierless at room temperature, but M2 is slightly dominant to M1. The formation of the pentanuclear species [W(5)O(16)](2-) and [W(5)O(15)(OH)](-) are recognized as the rate-determining steps in the whole assembly polymerization processes. These two steps involve the highest energy barriers with 30.48 kcal mol(-1) and 28.90 kcal mol(-1), respectively, for M1 and M2. [W(4)O(13)](2-) and [W(4)O(12)(OH)](-) are proved to be the most stable building blocks. In addition, DFT results reveal that the formation of [W(3)O(10)](2-) experiences a lower barrier along the chain channel.</abstract><cop>England</cop><pmid>22886001</pmid><doi>10.1039/c2dt31166f</doi><tpages>8</tpages></addata></record> |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Anions Models, Molecular Quantum Theory Solutions Tungsten Compounds - chemistry Water - chemistry |
| title | The self-assembly mechanism of the Lindqvist anion [W6O19]2- in aqueous solution: a density functional theory study |
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