Density functional study for the polymerization of ethylene monomer using a new nickel catalyst
The present computational study was designed to study the polymerization of ethylene catalyzed by a new Ni-based PymNox organometallic compound. Recently, we have synthesized and tested the behavior of this type of catalyst in olefin polymerization. It has been experimentally observed that the unsub...
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| Veröffentlicht in: | Journal of polymer science. Part A, Polymer chemistry Polymer chemistry, 2010-03, Vol.48 (5), p.1160-1165 |
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| container_end_page | 1165 |
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| container_issue | 5 |
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| container_title | Journal of polymer science. Part A, Polymer chemistry |
| container_volume | 48 |
| creator | Ramos, Javier Cruz, Víctor L Martínez-Salazar, Javier Brasse, Mikael Palma, Pilar Campora, Juan |
| description | The present computational study was designed to study the polymerization of ethylene catalyzed by a new Ni-based PymNox organometallic compound. Recently, we have synthesized and tested the behavior of this type of catalyst in olefin polymerization. It has been experimentally observed that the unsubstituted catalyst Ni2 (aldimino PymNox catalyst) is less active than the methyl substituted Ni1 (acetaldimino PymNox catalyst) analogue. The reactivity of both catalysts was examined using density functional theory (DFT) models. Our results indicate that the methyl substituted Ni1 introduces some additional steric hindrance that probably renders a more suitable catalyst conformation for the monomer incorporation. |
| doi_str_mv | 10.1002/pola.23874 |
| format | Article |
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Recently, we have synthesized and tested the behavior of this type of catalyst in olefin polymerization. It has been experimentally observed that the unsubstituted catalyst Ni2 (aldimino PymNox catalyst) is less active than the methyl substituted Ni1 (acetaldimino PymNox catalyst) analogue. The reactivity of both catalysts was examined using density functional theory (DFT) models. Our results indicate that the methyl substituted Ni1 introduces some additional steric hindrance that probably renders a more suitable catalyst conformation for the monomer incorporation.</description><identifier>ISSN: 0887-624X</identifier><identifier>ISSN: 1099-0518</identifier><identifier>EISSN: 1099-0518</identifier><identifier>DOI: 10.1002/pola.23874</identifier><identifier>CODEN: JPLCAT</identifier><language>eng</language><publisher>Hoboken: Wiley Subscription Services, Inc., A Wiley Company</publisher><subject>Applied sciences ; calculations ; Catalysts ; Density ; Density functional theory ; Ethylene ; ethylene polymerization ; Exact sciences and technology ; Mathematical models ; Monomers ; Nickel ; nickel catalyst ; Organic polymers ; Physicochemistry of polymers ; polyethylene (PE) ; Polymerization ; Preparation, kinetics, thermodynamics, mechanism and catalysts</subject><ispartof>Journal of polymer science. 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Our results indicate that the methyl substituted Ni1 introduces some additional steric hindrance that probably renders a more suitable catalyst conformation for the monomer incorporation.</description><subject>Applied sciences</subject><subject>calculations</subject><subject>Catalysts</subject><subject>Density</subject><subject>Density functional theory</subject><subject>Ethylene</subject><subject>ethylene polymerization</subject><subject>Exact sciences and technology</subject><subject>Mathematical models</subject><subject>Monomers</subject><subject>Nickel</subject><subject>nickel catalyst</subject><subject>Organic polymers</subject><subject>Physicochemistry of polymers</subject><subject>polyethylene (PE)</subject><subject>Polymerization</subject><subject>Preparation, kinetics, thermodynamics, mechanism and catalysts</subject><issn>0887-624X</issn><issn>1099-0518</issn><issn>1099-0518</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNp9kE1v1DAURSMEEkNhwx_AGwRCSvFXYmdZFSiIoS0qFeysV-e5NfU4g52ohF-Ph5Quu7L07rlH1q2q54zuM0r52-0QYJ8LreSDasVo19W0YfphtaJaq7rl8sfj6knOPyktWaNXlXmHMftxJm6KdvRDhEDyOPXlMCQyXiEpynmDyf-BXUwGR3C8mgNGJJshDiUiU_bxkgCJeEOit9cYiIURwpzHp9UjByHjs9t3rzr_8P7b4cd6fXL06fBgXVspqKx7DgodCktR96Jx1LqeWcVVaxvJWmFRCH0hwXWCcWgAJPZSoAa40FrbXuxVrxbvNg2_Jsyj2fhsMQSIOEzZ6K5luhO8K-Tre0nWKiaEaqUs6JsFtWnIOaEz2-Q3kGbDqNntbXZ7m397F_jlrReyheASROvzXYMXquNaFY4t3I0PON9jNKcn64P_7nrp-Dzi77sOpGvTKqEa8_34yHz-Ko_l6dkXIwr_YuEdDAYuU_nH-RmnTFCmKVNtJ_4CnIiqNQ</recordid><startdate>20100301</startdate><enddate>20100301</enddate><creator>Ramos, Javier</creator><creator>Cruz, Víctor L</creator><creator>Martínez-Salazar, Javier</creator><creator>Brasse, Mikael</creator><creator>Palma, Pilar</creator><creator>Campora, Juan</creator><general>Wiley Subscription Services, Inc., A Wiley Company</general><general>Wiley</general><scope>FBQ</scope><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20100301</creationdate><title>Density functional study for the polymerization of ethylene monomer using a new nickel catalyst</title><author>Ramos, Javier ; Cruz, Víctor L ; Martínez-Salazar, Javier ; Brasse, Mikael ; Palma, Pilar ; Campora, Juan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4304-d2a7efe3c0e8d35f0cfd1c7276c54163ce338b4af9312a5aa4ed43e8aab888cd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Applied sciences</topic><topic>calculations</topic><topic>Catalysts</topic><topic>Density</topic><topic>Density functional theory</topic><topic>Ethylene</topic><topic>ethylene polymerization</topic><topic>Exact sciences and technology</topic><topic>Mathematical models</topic><topic>Monomers</topic><topic>Nickel</topic><topic>nickel catalyst</topic><topic>Organic polymers</topic><topic>Physicochemistry of polymers</topic><topic>polyethylene (PE)</topic><topic>Polymerization</topic><topic>Preparation, kinetics, thermodynamics, mechanism and catalysts</topic><toplevel>online_resources</toplevel><creatorcontrib>Ramos, Javier</creatorcontrib><creatorcontrib>Cruz, Víctor L</creatorcontrib><creatorcontrib>Martínez-Salazar, Javier</creatorcontrib><creatorcontrib>Brasse, Mikael</creatorcontrib><creatorcontrib>Palma, Pilar</creatorcontrib><creatorcontrib>Campora, Juan</creatorcontrib><collection>AGRIS</collection><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of polymer science. Part A, Polymer chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ramos, Javier</au><au>Cruz, Víctor L</au><au>Martínez-Salazar, Javier</au><au>Brasse, Mikael</au><au>Palma, Pilar</au><au>Campora, Juan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density functional study for the polymerization of ethylene monomer using a new nickel catalyst</atitle><jtitle>Journal of polymer science. Part A, Polymer chemistry</jtitle><addtitle>J. Polym. Sci. A Polym. Chem</addtitle><date>2010-03-01</date><risdate>2010</risdate><volume>48</volume><issue>5</issue><spage>1160</spage><epage>1165</epage><pages>1160-1165</pages><issn>0887-624X</issn><issn>1099-0518</issn><eissn>1099-0518</eissn><coden>JPLCAT</coden><abstract>The present computational study was designed to study the polymerization of ethylene catalyzed by a new Ni-based PymNox organometallic compound. 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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Applied sciences calculations Catalysts Density Density functional theory Ethylene ethylene polymerization Exact sciences and technology Mathematical models Monomers Nickel nickel catalyst Organic polymers Physicochemistry of polymers polyethylene (PE) Polymerization Preparation, kinetics, thermodynamics, mechanism and catalysts |
| title | Density functional study for the polymerization of ethylene monomer using a new nickel catalyst |
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