Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence
The nature of the chemical metal–metal bond in M 2 (CO) 10 (M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The...
Gespeichert in:
| Veröffentlicht in: | Journal of molecular modeling 2017-12, Vol.23 (12), p.1-7, Article 358 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 7 |
|---|---|
| container_issue | 12 |
| container_start_page | 1 |
| container_title | Journal of molecular modeling |
| container_volume | 23 |
| creator | Menacer, Rafik May, Abdelghani Belkhiri, Lotfi Mousser, Abdelhamid |
| description | The nature of the chemical metal–metal bond in M
2
(CO)
10
(M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The optimized geometries carried out at different levels of theory BP86, BLYP, BLYPD and BP86D, showed that the latter method, i.e., BP86D, led to the best agreement with X-ray experimental measurements. The BP86D/TZP results revealed that the computed covalent contribution to the metal–metal bond are 60.5%, 54.1% and 52.0% for Mn–Mn, Re–Re and Tc–Tc, respectively. The computed total interaction energies resulting from attractive terms (Δ
E
orb
and Δ
E
eles
), correspond well to experimental predictions, based on bond lengths and energy interaction analysis for the studied complexes. |
| doi_str_mv | 10.1007/s00894-017-3523-5 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1970271240</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1970271240</sourcerecordid><originalsourceid>FETCH-LOGICAL-c2645-4328c44deae393745bcce61a148777b1816ad0b86c3c2b2e511ec020e94ef9683</originalsourceid><addsrcrecordid>eNp1kU2LFDEQhoMoOKz7A7wFvKyH1ko6Hx1vMuyqsLIXPYd0dfVuL5lkTLqF_QH-bzOMBxE8VUE9z0vBy9hrAe8EgH1fAQanOhC267XsO_2M7cCpodMg--dsJ4yATjoFL9llrY8AIKQ2Wsod-3UdCdeS04K8rmXDdSvEQ5r4mNO0pHueZ74-EG_7hpFC4QdaQ-Rf5dX-7q0APhEGDKXhT7F-4OF4jAuGdcmpntwUWmLjcxmX5lU-58LxgQ4NivxniJSQXrEXc7vR5Z95wb7fXH_bf-5u7z592X-87VAapTvVywGVmihQ73qr9IhIRgShBmvtKAZhwgTjYLBHOUrSQhCCBHKKZmeG_oJdnXOPJf_YqK7-sFSkGEOivFUvnAVphVTQ0Df_oI95K6l91yjjnBGDdY0SZwpLrrXQ7I9lOYTy5AX4Uzf-3I1v3fhTN143R56d2th0T-Wv5P9KvwFWu5FN</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1969961879</pqid></control><display><type>article</type><title>Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence</title><source>SpringerLink Journals - AutoHoldings</source><creator>Menacer, Rafik ; May, Abdelghani ; Belkhiri, Lotfi ; Mousser, Abdelhamid</creator><creatorcontrib>Menacer, Rafik ; May, Abdelghani ; Belkhiri, Lotfi ; Mousser, Abdelhamid</creatorcontrib><description>The nature of the chemical metal–metal bond in M
2
(CO)
10
(M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The optimized geometries carried out at different levels of theory BP86, BLYP, BLYPD and BP86D, showed that the latter method, i.e., BP86D, led to the best agreement with X-ray experimental measurements. The BP86D/TZP results revealed that the computed covalent contribution to the metal–metal bond are 60.5%, 54.1% and 52.0% for Mn–Mn, Re–Re and Tc–Tc, respectively. The computed total interaction energies resulting from attractive terms (Δ
E
orb
and Δ
E
eles
), correspond well to experimental predictions, based on bond lengths and energy interaction analysis for the studied complexes.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-017-3523-5</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Computation ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Electronic structure ; Molecular Medicine ; Original Paper ; Tetragonal zirconia polycrystals ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2017-12, Vol.23 (12), p.1-7, Article 358</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2645-4328c44deae393745bcce61a148777b1816ad0b86c3c2b2e511ec020e94ef9683</citedby><cites>FETCH-LOGICAL-c2645-4328c44deae393745bcce61a148777b1816ad0b86c3c2b2e511ec020e94ef9683</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/s00894-017-3523-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-017-3523-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,781,785,27929,27930,41493,42562,51324</link.rule.ids></links><search><creatorcontrib>Menacer, Rafik</creatorcontrib><creatorcontrib>May, Abdelghani</creatorcontrib><creatorcontrib>Belkhiri, Lotfi</creatorcontrib><creatorcontrib>Mousser, Abdelhamid</creatorcontrib><title>Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>The nature of the chemical metal–metal bond in M
2
(CO)
10
(M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The optimized geometries carried out at different levels of theory BP86, BLYP, BLYPD and BP86D, showed that the latter method, i.e., BP86D, led to the best agreement with X-ray experimental measurements. The BP86D/TZP results revealed that the computed covalent contribution to the metal–metal bond are 60.5%, 54.1% and 52.0% for Mn–Mn, Re–Re and Tc–Tc, respectively. The computed total interaction energies resulting from attractive terms (Δ
E
orb
and Δ
E
eles
), correspond well to experimental predictions, based on bond lengths and energy interaction analysis for the studied complexes.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computation</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Electronic structure</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Tetragonal zirconia polycrystals</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kU2LFDEQhoMoOKz7A7wFvKyH1ko6Hx1vMuyqsLIXPYd0dfVuL5lkTLqF_QH-bzOMBxE8VUE9z0vBy9hrAe8EgH1fAQanOhC267XsO_2M7cCpodMg--dsJ4yATjoFL9llrY8AIKQ2Wsod-3UdCdeS04K8rmXDdSvEQ5r4mNO0pHueZ74-EG_7hpFC4QdaQ-Rf5dX-7q0APhEGDKXhT7F-4OF4jAuGdcmpntwUWmLjcxmX5lU-58LxgQ4NivxniJSQXrEXc7vR5Z95wb7fXH_bf-5u7z592X-87VAapTvVywGVmihQ73qr9IhIRgShBmvtKAZhwgTjYLBHOUrSQhCCBHKKZmeG_oJdnXOPJf_YqK7-sFSkGEOivFUvnAVphVTQ0Df_oI95K6l91yjjnBGDdY0SZwpLrrXQ7I9lOYTy5AX4Uzf-3I1v3fhTN143R56d2th0T-Wv5P9KvwFWu5FN</recordid><startdate>20171201</startdate><enddate>20171201</enddate><creator>Menacer, Rafik</creator><creator>May, Abdelghani</creator><creator>Belkhiri, Lotfi</creator><creator>Mousser, Abdelhamid</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20171201</creationdate><title>Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence</title><author>Menacer, Rafik ; May, Abdelghani ; Belkhiri, Lotfi ; Mousser, Abdelhamid</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2645-4328c44deae393745bcce61a148777b1816ad0b86c3c2b2e511ec020e94ef9683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computation</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Electronic structure</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Tetragonal zirconia polycrystals</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Menacer, Rafik</creatorcontrib><creatorcontrib>May, Abdelghani</creatorcontrib><creatorcontrib>Belkhiri, Lotfi</creatorcontrib><creatorcontrib>Mousser, Abdelhamid</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Menacer, Rafik</au><au>May, Abdelghani</au><au>Belkhiri, Lotfi</au><au>Mousser, Abdelhamid</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2017-12-01</date><risdate>2017</risdate><volume>23</volume><issue>12</issue><spage>1</spage><epage>7</epage><pages>1-7</pages><artnum>358</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The nature of the chemical metal–metal bond in M
2
(CO)
10
(M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The optimized geometries carried out at different levels of theory BP86, BLYP, BLYPD and BP86D, showed that the latter method, i.e., BP86D, led to the best agreement with X-ray experimental measurements. The BP86D/TZP results revealed that the computed covalent contribution to the metal–metal bond are 60.5%, 54.1% and 52.0% for Mn–Mn, Re–Re and Tc–Tc, respectively. The computed total interaction energies resulting from attractive terms (Δ
E
orb
and Δ
E
eles
), correspond well to experimental predictions, based on bond lengths and energy interaction analysis for the studied complexes.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-017-3523-5</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1610-2940 |
| ispartof | Journal of molecular modeling, 2017-12, Vol.23 (12), p.1-7, Article 358 |
| issn | 1610-2940 0948-5023 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1970271240 |
| source | SpringerLink Journals - AutoHoldings |
| subjects | Characterization and Evaluation of Materials Chemical bonds Chemistry Chemistry and Materials Science Computation Computer Appl. in Life Sciences Computer Applications in Chemistry Electronic structure Molecular Medicine Original Paper Tetragonal zirconia polycrystals Theoretical and Computational Chemistry |
| title | Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-12T07%3A46%3A11IST&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=Electronic%20structure%20and%20bonding%20of%20the%20dinuclear%20metal%20M2(CO)10%20decacarbonyls:%20applications%20of%20natural%20orbitals%20for%20chemical%20valence&rft.jtitle=Journal%20of%20molecular%20modeling&rft.au=Menacer,%20Rafik&rft.date=2017-12-01&rft.volume=23&rft.issue=12&rft.spage=1&rft.epage=7&rft.pages=1-7&rft.artnum=358&rft.issn=1610-2940&rft.eissn=0948-5023&rft_id=info:doi/10.1007/s00894-017-3523-5&rft_dat=%3Cproquest_cross%3E1970271240%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=1969961879&rft_id=info:pmid/&rfr_iscdi=true |