Insights into the bonding between tributylphosphine chalcogenides and zinc(II)
We present a first-principles systematic study on the bonding and structure of the complexes between zinc(II) chloride and tributylphosphine chalcogenides, n-Bu 3 PE (E = O, S, Se). These investigations are carried out within the framework of the density functional theory with and without considerin...
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| Veröffentlicht in: | Theoretical chemistry accounts 2018-05, Vol.137 (5), p.1-9, Article 68 |
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| container_title | Theoretical chemistry accounts |
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| creator | Gouid, Zied Said, Ridha Ben Sanhoury, Med Abderrahmane Boughdiri, Salima Prakash, Muthuramalingam Linguerri, Roberto Hochlaf, Majdi |
| description | We present a first-principles systematic study on the bonding and structure of the complexes between zinc(II) chloride and tributylphosphine chalcogenides, n-Bu
3
PE (E = O, S, Se). These investigations are carried out within the framework of the density functional theory with and without considering the dispersion corrections evaluated at the GD3 level. Inspection of the calculated binding energies, orbitals, charge transfers and natural bond orbital analysis shows the importance of the interplay between σ- and π-type bonding within P–E and E–Zn in the formation of these complexes. Calculations reveal that the P–E–Zn angle goes from 120° to 90° when going from O to Se. In the complexes, the P–E bonds resemble those in the isolated PE
−
diatomic anions, where an electron density excess is found on the chalcogen E whatever its nature. A bonding model for this type of organometallic complexes is proposed and discussed here for the first time. |
| doi_str_mv | 10.1007/s00214-018-2245-9 |
| format | Article |
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3
PE (E = O, S, Se). These investigations are carried out within the framework of the density functional theory with and without considering the dispersion corrections evaluated at the GD3 level. Inspection of the calculated binding energies, orbitals, charge transfers and natural bond orbital analysis shows the importance of the interplay between σ- and π-type bonding within P–E and E–Zn in the formation of these complexes. Calculations reveal that the P–E–Zn angle goes from 120° to 90° when going from O to Se. In the complexes, the P–E bonds resemble those in the isolated PE
−
diatomic anions, where an electron density excess is found on the chalcogen E whatever its nature. A bonding model for this type of organometallic complexes is proposed and discussed here for the first time.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-018-2245-9</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Atomic/Molecular Structure and Spectra ; Bonding ; Chalcogenides ; Charge transfer ; Chemistry ; Chemistry and Materials Science ; Density functional theory ; Electron density ; First principles ; Inorganic Chemistry ; Inspection ; Organic Chemistry ; Physical Chemistry ; Regular Article ; Theoretical and Computational Chemistry ; Zinc</subject><ispartof>Theoretical chemistry accounts, 2018-05, Vol.137 (5), p.1-9, Article 68</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-221e0d79a77e008612eb1d5a36353f0ae48ed5421d7d796b908c706653dc775a3</citedby><cites>FETCH-LOGICAL-c316t-221e0d79a77e008612eb1d5a36353f0ae48ed5421d7d796b908c706653dc775a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00214-018-2245-9$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00214-018-2245-9$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Gouid, Zied</creatorcontrib><creatorcontrib>Said, Ridha Ben</creatorcontrib><creatorcontrib>Sanhoury, Med Abderrahmane</creatorcontrib><creatorcontrib>Boughdiri, Salima</creatorcontrib><creatorcontrib>Prakash, Muthuramalingam</creatorcontrib><creatorcontrib>Linguerri, Roberto</creatorcontrib><creatorcontrib>Hochlaf, Majdi</creatorcontrib><title>Insights into the bonding between tributylphosphine chalcogenides and zinc(II)</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>We present a first-principles systematic study on the bonding and structure of the complexes between zinc(II) chloride and tributylphosphine chalcogenides, n-Bu
3
PE (E = O, S, Se). These investigations are carried out within the framework of the density functional theory with and without considering the dispersion corrections evaluated at the GD3 level. Inspection of the calculated binding energies, orbitals, charge transfers and natural bond orbital analysis shows the importance of the interplay between σ- and π-type bonding within P–E and E–Zn in the formation of these complexes. Calculations reveal that the P–E–Zn angle goes from 120° to 90° when going from O to Se. In the complexes, the P–E bonds resemble those in the isolated PE
−
diatomic anions, where an electron density excess is found on the chalcogen E whatever its nature. A bonding model for this type of organometallic complexes is proposed and discussed here for the first time.</description><subject>Atomic/Molecular Structure and Spectra</subject><subject>Bonding</subject><subject>Chalcogenides</subject><subject>Charge transfer</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Density functional theory</subject><subject>Electron density</subject><subject>First principles</subject><subject>Inorganic Chemistry</subject><subject>Inspection</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Regular Article</subject><subject>Theoretical and Computational Chemistry</subject><subject>Zinc</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LxDAQhoMouK7-AG8BL3qo5qtJe5TFj8KiFwVvoW1m2yxrWpMssv56s3TBk6eZgeedGR6ELim5pYSou0AIoyIjtMgYE3lWHqEZFZyliYvjQ18U9OMUnYWwJglnuZqhl8oF2_UxYOvigGMPuBmcsa7DDcRvAIejt8027jZjP4Sxtw5w29ebdujAWQMB187gH-va66q6OUcnq3oT4OJQ5-j98eFt8ZwtX5-qxf0yazmVMT1FgRhV1koBIYWkDBpq8ppLnvMVqUEUYHLBqFGJkk1JilYRKXNuWqUSN0dX097RD19bCFGvh6136aRmhCmpBBM8UXSiWj-E4GGlR28_a7_TlOi9Nj1p00mb3mvTZcqwKRMS6zrwf5v_D_0CrixvBA</recordid><startdate>20180501</startdate><enddate>20180501</enddate><creator>Gouid, Zied</creator><creator>Said, Ridha Ben</creator><creator>Sanhoury, Med Abderrahmane</creator><creator>Boughdiri, Salima</creator><creator>Prakash, Muthuramalingam</creator><creator>Linguerri, Roberto</creator><creator>Hochlaf, Majdi</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20180501</creationdate><title>Insights into the bonding between tributylphosphine chalcogenides and zinc(II)</title><author>Gouid, Zied ; Said, Ridha Ben ; Sanhoury, Med Abderrahmane ; Boughdiri, Salima ; Prakash, Muthuramalingam ; Linguerri, Roberto ; Hochlaf, Majdi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-221e0d79a77e008612eb1d5a36353f0ae48ed5421d7d796b908c706653dc775a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Atomic/Molecular Structure and Spectra</topic><topic>Bonding</topic><topic>Chalcogenides</topic><topic>Charge transfer</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Density functional theory</topic><topic>Electron density</topic><topic>First principles</topic><topic>Inorganic Chemistry</topic><topic>Inspection</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Regular Article</topic><topic>Theoretical and Computational Chemistry</topic><topic>Zinc</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gouid, Zied</creatorcontrib><creatorcontrib>Said, Ridha Ben</creatorcontrib><creatorcontrib>Sanhoury, Med Abderrahmane</creatorcontrib><creatorcontrib>Boughdiri, Salima</creatorcontrib><creatorcontrib>Prakash, Muthuramalingam</creatorcontrib><creatorcontrib>Linguerri, Roberto</creatorcontrib><creatorcontrib>Hochlaf, Majdi</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gouid, Zied</au><au>Said, Ridha Ben</au><au>Sanhoury, Med Abderrahmane</au><au>Boughdiri, Salima</au><au>Prakash, Muthuramalingam</au><au>Linguerri, Roberto</au><au>Hochlaf, Majdi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Insights into the bonding between tributylphosphine chalcogenides and zinc(II)</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2018-05-01</date><risdate>2018</risdate><volume>137</volume><issue>5</issue><spage>1</spage><epage>9</epage><pages>1-9</pages><artnum>68</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>We present a first-principles systematic study on the bonding and structure of the complexes between zinc(II) chloride and tributylphosphine chalcogenides, n-Bu
3
PE (E = O, S, Se). These investigations are carried out within the framework of the density functional theory with and without considering the dispersion corrections evaluated at the GD3 level. Inspection of the calculated binding energies, orbitals, charge transfers and natural bond orbital analysis shows the importance of the interplay between σ- and π-type bonding within P–E and E–Zn in the formation of these complexes. Calculations reveal that the P–E–Zn angle goes from 120° to 90° when going from O to Se. In the complexes, the P–E bonds resemble those in the isolated PE
−
diatomic anions, where an electron density excess is found on the chalcogen E whatever its nature. A bonding model for this type of organometallic complexes is proposed and discussed here for the first time.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-018-2245-9</doi><tpages>9</tpages></addata></record> |
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| subjects | Atomic/Molecular Structure and Spectra Bonding Chalcogenides Charge transfer Chemistry Chemistry and Materials Science Density functional theory Electron density First principles Inorganic Chemistry Inspection Organic Chemistry Physical Chemistry Regular Article Theoretical and Computational Chemistry Zinc |
| title | Insights into the bonding between tributylphosphine chalcogenides and zinc(II) |
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