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The influence of the radicaloid character of polyaromatic hydrocarbon couplers on magnetic exchange interactions
The molecular properties of conjugated spacers, such as the π-conjugation, aromaticity, length of the couplers, etc. , that couple two localized spin-centers influence the intramolecular magnetic exchange interactions ( 2J ) mediated through them. In recent years, the development and synthesis of hi...
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| Published in: | Physical chemistry chemical physics : PCCP 2022-06, Vol.24 (21), p.1394-1311 |
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| Main Authors: | , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c182g-a90d0bd48416f63a81464bb8ae2e2d38e5eddfd787a2e8adc291874a71a1b8ee3 |
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| cites | cdi_FETCH-LOGICAL-c182g-a90d0bd48416f63a81464bb8ae2e2d38e5eddfd787a2e8adc291874a71a1b8ee3 |
| container_end_page | 1311 |
| container_issue | 21 |
| container_start_page | 1394 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 24 |
| creator | Kaur, Prabhleen Ali, Md. Ehesan |
| description | The molecular properties of conjugated spacers, such as the π-conjugation, aromaticity, length of the couplers,
etc.
, that couple two localized spin-centers influence the intramolecular magnetic exchange interactions (
2J
) mediated through them. In recent years, the development and synthesis of highly conjugated polyaromatic hydrocarbons (PAHs) in the context of graphene nano-ribbon carbonaceous materials, prompted us to investigate their role as magnetic couplers. Apart from the highly conjugated nature of various PAHs, the intriguing open-shell characteristic dominates the electronic structures and properties of the PAHs. The extent of the open-shell behaviors of the PAHs could be quantified with the radicaloid character (
y
) applying density functional theory (DFT) calculations. In this work, we observed a strong correlation between the radicaloid character of the spacer and the strength of the magnetic exchange interactions mediated through it. The larger the radicaloid character the stronger the magnetic exchange interactions within the fixed length of the couplers.
The intrinsic open-shell nature of highly conjugated hydrocarbons influences the magnetic exchange interactions (
2J
) mediated by them. |
| doi_str_mv | 10.1039/d1cp02044g |
| format | article |
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etc.
, that couple two localized spin-centers influence the intramolecular magnetic exchange interactions (
2J
) mediated through them. In recent years, the development and synthesis of highly conjugated polyaromatic hydrocarbons (PAHs) in the context of graphene nano-ribbon carbonaceous materials, prompted us to investigate their role as magnetic couplers. Apart from the highly conjugated nature of various PAHs, the intriguing open-shell characteristic dominates the electronic structures and properties of the PAHs. The extent of the open-shell behaviors of the PAHs could be quantified with the radicaloid character (
y
) applying density functional theory (DFT) calculations. In this work, we observed a strong correlation between the radicaloid character of the spacer and the strength of the magnetic exchange interactions mediated through it. The larger the radicaloid character the stronger the magnetic exchange interactions within the fixed length of the couplers.
The intrinsic open-shell nature of highly conjugated hydrocarbons influences the magnetic exchange interactions (
2J
) mediated by them.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp02044g</identifier><identifier>PMID: 35587700</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Aromaticity ; Carbonaceous materials ; Conjugation ; Couplers ; Density functional theory ; Exchanging ; Graphene ; Hydrocarbons ; Magnetic properties ; Polycyclic aromatic hydrocarbons</subject><ispartof>Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.1394-1311</ispartof><rights>Copyright Royal Society of Chemistry 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c182g-a90d0bd48416f63a81464bb8ae2e2d38e5eddfd787a2e8adc291874a71a1b8ee3</citedby><cites>FETCH-LOGICAL-c182g-a90d0bd48416f63a81464bb8ae2e2d38e5eddfd787a2e8adc291874a71a1b8ee3</cites><orcidid>0000-0002-0820-0512 ; 0000-0001-6607-5484</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35587700$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kaur, Prabhleen</creatorcontrib><creatorcontrib>Ali, Md. Ehesan</creatorcontrib><title>The influence of the radicaloid character of polyaromatic hydrocarbon couplers on magnetic exchange interactions</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The molecular properties of conjugated spacers, such as the π-conjugation, aromaticity, length of the couplers,
etc.
, that couple two localized spin-centers influence the intramolecular magnetic exchange interactions (
2J
) mediated through them. In recent years, the development and synthesis of highly conjugated polyaromatic hydrocarbons (PAHs) in the context of graphene nano-ribbon carbonaceous materials, prompted us to investigate their role as magnetic couplers. Apart from the highly conjugated nature of various PAHs, the intriguing open-shell characteristic dominates the electronic structures and properties of the PAHs. The extent of the open-shell behaviors of the PAHs could be quantified with the radicaloid character (
y
) applying density functional theory (DFT) calculations. In this work, we observed a strong correlation between the radicaloid character of the spacer and the strength of the magnetic exchange interactions mediated through it. The larger the radicaloid character the stronger the magnetic exchange interactions within the fixed length of the couplers.
The intrinsic open-shell nature of highly conjugated hydrocarbons influences the magnetic exchange interactions (
2J
) mediated by them.</description><subject>Aromaticity</subject><subject>Carbonaceous materials</subject><subject>Conjugation</subject><subject>Couplers</subject><subject>Density functional theory</subject><subject>Exchanging</subject><subject>Graphene</subject><subject>Hydrocarbons</subject><subject>Magnetic properties</subject><subject>Polycyclic aromatic hydrocarbons</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNpdkc9LwzAUx4Mobv64eFcKXkSYJmnapEeZOoWBHua5vCavW0fb1GQF99-buTnBw-M98v28L0m-hFwwesdonN0bpjvKqRDzAzJkIo1HGVXicD_LdEBOvF9SSlnC4mMyiJNESUnpkHSzBUZVW9Y9thojW0arcODAVBpqW5lIL8CBXqHbaJ2t1-BsA6tKR4u1cVaDK2wbadt3NTofhbmBeYsbAL_Ccjvf-If9YFLZ1p-RoxJqj-e7fko-np9m45fR9G3yOn6YjjRTfD6CjBpaGKEES8s0BhXeIopCAXLkJlaYoDGlkUoCRwVG84wpKUAyYIVCjE_Jzda3c_azR7_Km8prrGto0fY-52kqZcYSwQN6_Q9d2t614XaBkpyyUDRQt1tKO-u9wzLvXNWAW-eM5psc8kc2fv_JYRLgq51lXzRo9ujvxwfgcgs4r_fqX5DxNxCMjn4</recordid><startdate>20220601</startdate><enddate>20220601</enddate><creator>Kaur, Prabhleen</creator><creator>Ali, Md. Ehesan</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-0820-0512</orcidid><orcidid>https://orcid.org/0000-0001-6607-5484</orcidid></search><sort><creationdate>20220601</creationdate><title>The influence of the radicaloid character of polyaromatic hydrocarbon couplers on magnetic exchange interactions</title><author>Kaur, Prabhleen ; Ali, Md. Ehesan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c182g-a90d0bd48416f63a81464bb8ae2e2d38e5eddfd787a2e8adc291874a71a1b8ee3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Aromaticity</topic><topic>Carbonaceous materials</topic><topic>Conjugation</topic><topic>Couplers</topic><topic>Density functional theory</topic><topic>Exchanging</topic><topic>Graphene</topic><topic>Hydrocarbons</topic><topic>Magnetic properties</topic><topic>Polycyclic aromatic hydrocarbons</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kaur, Prabhleen</creatorcontrib><creatorcontrib>Ali, Md. Ehesan</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kaur, Prabhleen</au><au>Ali, Md. Ehesan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The influence of the radicaloid character of polyaromatic hydrocarbon couplers on magnetic exchange interactions</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2022-06-01</date><risdate>2022</risdate><volume>24</volume><issue>21</issue><spage>1394</spage><epage>1311</epage><pages>1394-1311</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The molecular properties of conjugated spacers, such as the π-conjugation, aromaticity, length of the couplers,
etc.
, that couple two localized spin-centers influence the intramolecular magnetic exchange interactions (
2J
) mediated through them. In recent years, the development and synthesis of highly conjugated polyaromatic hydrocarbons (PAHs) in the context of graphene nano-ribbon carbonaceous materials, prompted us to investigate their role as magnetic couplers. Apart from the highly conjugated nature of various PAHs, the intriguing open-shell characteristic dominates the electronic structures and properties of the PAHs. The extent of the open-shell behaviors of the PAHs could be quantified with the radicaloid character (
y
) applying density functional theory (DFT) calculations. In this work, we observed a strong correlation between the radicaloid character of the spacer and the strength of the magnetic exchange interactions mediated through it. The larger the radicaloid character the stronger the magnetic exchange interactions within the fixed length of the couplers.
The intrinsic open-shell nature of highly conjugated hydrocarbons influences the magnetic exchange interactions (
2J
) mediated by them.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35587700</pmid><doi>10.1039/d1cp02044g</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-0820-0512</orcidid><orcidid>https://orcid.org/0000-0001-6607-5484</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.1394-1311 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_pubmed_primary_35587700 |
| source | Royal Society of Chemistry Journals |
| subjects | Aromaticity Carbonaceous materials Conjugation Couplers Density functional theory Exchanging Graphene Hydrocarbons Magnetic properties Polycyclic aromatic hydrocarbons |
| title | The influence of the radicaloid character of polyaromatic hydrocarbon couplers on magnetic exchange interactions |
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