Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines
The parameters of the (3,−3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom. The parameters of the (3...
Gespeichert in:
| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2021-11, Vol.23 (43), p.24536-2454 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 2454 |
|---|---|
| container_issue | 43 |
| container_start_page | 24536 |
| container_title | Physical chemistry chemical physics : PCCP |
| container_volume | 23 |
| creator | Afonin, Andrei V Semenov, Valentin A Vashchenko, Alexander V |
| description | The parameters of the (3,−3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom.
The parameters of the (3,−3) critical point in the localized orbital locator topology reflect the changes in the size, density and electron energy of the nitrogen lone pair and correlate with the complexation energy. |
| doi_str_mv | 10.1039/d1cp04143f |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2595490345</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2591218402</sourcerecordid><originalsourceid>FETCH-LOGICAL-c244t-2baa6fd50278811be317ed78111f7efb49fbea61cdd3913c919d992ec9f4358a3</originalsourceid><addsrcrecordid>eNpd0UFPHSEQAOBN0ya1tpfem5B4aZpsZRb27eKteVVr8hI92POGhaFFV1gZ9qA_xN8r7z1jkx4IA3wMQ6aqPgP_DlyoYwtm5hKkcG-qA5ArUSvey7evcbd6X30guuGcQwvioHraRKMn_4iWxTT6rCc2lZ0cE9PENLNIJvl5u3Zl3C86ZO98ET4GpoNl1v_ZXZsTEoa8P4iupAnIZu0TnbARg_l7p9MtK4-ZZdoh2ipZ0zJS9nnJpYT5IXnrA9LH6p3TE-Gnl_mw-n12er3-VW8uzy_WPza1aaTMdTNqvXK25U3X9wAjCujQdiUE16EbpXIj6hUYa4UCYRQoq1SDRjkp2l6Lw-rrPu-c4v2ClIc7TwanSQeMCw1Nq6CBXvKm0KP_6E1cUijVbVUrFReyLerbXpkUiRK6YU6-_PxhAD5sWzT8hPXVrkVnBX_Z40Tm1f1roXgG-bGQ-w</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2595490345</pqid></control><display><type>article</type><title>Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines</title><source>Royal Society Of Chemistry Journals 2008-</source><source>Alma/SFX Local Collection</source><creator>Afonin, Andrei V ; Semenov, Valentin A ; Vashchenko, Alexander V</creator><creatorcontrib>Afonin, Andrei V ; Semenov, Valentin A ; Vashchenko, Alexander V</creatorcontrib><description>The parameters of the (3,−3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom.
The parameters of the (3,−3) critical point in the localized orbital locator topology reflect the changes in the size, density and electron energy of the nitrogen lone pair and correlate with the complexation energy.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp04143f</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Critical point ; Electron energy ; Pyridines ; Topology</subject><ispartof>Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (43), p.24536-2454</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c244t-2baa6fd50278811be317ed78111f7efb49fbea61cdd3913c919d992ec9f4358a3</citedby><cites>FETCH-LOGICAL-c244t-2baa6fd50278811be317ed78111f7efb49fbea61cdd3913c919d992ec9f4358a3</cites><orcidid>0000-0002-3188-9979 ; 0000-0001-7916-2421 ; 0000-0002-8076-2245</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></links><search><creatorcontrib>Afonin, Andrei V</creatorcontrib><creatorcontrib>Semenov, Valentin A</creatorcontrib><creatorcontrib>Vashchenko, Alexander V</creatorcontrib><title>Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines</title><title>Physical chemistry chemical physics : PCCP</title><description>The parameters of the (3,−3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom.
The parameters of the (3,−3) critical point in the localized orbital locator topology reflect the changes in the size, density and electron energy of the nitrogen lone pair and correlate with the complexation energy.</description><subject>Critical point</subject><subject>Electron energy</subject><subject>Pyridines</subject><subject>Topology</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpd0UFPHSEQAOBN0ya1tpfem5B4aZpsZRb27eKteVVr8hI92POGhaFFV1gZ9qA_xN8r7z1jkx4IA3wMQ6aqPgP_DlyoYwtm5hKkcG-qA5ArUSvey7evcbd6X30guuGcQwvioHraRKMn_4iWxTT6rCc2lZ0cE9PENLNIJvl5u3Zl3C86ZO98ET4GpoNl1v_ZXZsTEoa8P4iupAnIZu0TnbARg_l7p9MtK4-ZZdoh2ipZ0zJS9nnJpYT5IXnrA9LH6p3TE-Gnl_mw-n12er3-VW8uzy_WPza1aaTMdTNqvXK25U3X9wAjCujQdiUE16EbpXIj6hUYa4UCYRQoq1SDRjkp2l6Lw-rrPu-c4v2ClIc7TwanSQeMCw1Nq6CBXvKm0KP_6E1cUijVbVUrFReyLerbXpkUiRK6YU6-_PxhAD5sWzT8hPXVrkVnBX_Z40Tm1f1roXgG-bGQ-w</recordid><startdate>20211110</startdate><enddate>20211110</enddate><creator>Afonin, Andrei V</creator><creator>Semenov, Valentin A</creator><creator>Vashchenko, Alexander V</creator><general>Royal Society of Chemistry</general><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/0000-0002-3188-9979</orcidid><orcidid>https://orcid.org/0000-0001-7916-2421</orcidid><orcidid>https://orcid.org/0000-0002-8076-2245</orcidid></search><sort><creationdate>20211110</creationdate><title>Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines</title><author>Afonin, Andrei V ; Semenov, Valentin A ; Vashchenko, Alexander V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c244t-2baa6fd50278811be317ed78111f7efb49fbea61cdd3913c919d992ec9f4358a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Critical point</topic><topic>Electron energy</topic><topic>Pyridines</topic><topic>Topology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Afonin, Andrei V</creatorcontrib><creatorcontrib>Semenov, Valentin A</creatorcontrib><creatorcontrib>Vashchenko, Alexander V</creatorcontrib><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>Afonin, Andrei V</au><au>Semenov, Valentin A</au><au>Vashchenko, Alexander V</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2021-11-10</date><risdate>2021</risdate><volume>23</volume><issue>43</issue><spage>24536</spage><epage>2454</epage><pages>24536-2454</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The parameters of the (3,−3) critical point in the localized orbital locator topology near a heteroatom have been found to reflect the changes in the size, density and electron energy of the lone pair and correlate with the donor ability of the lone pair carrying heteroatom.
The parameters of the (3,−3) critical point in the localized orbital locator topology reflect the changes in the size, density and electron energy of the nitrogen lone pair and correlate with the complexation energy.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d1cp04143f</doi><tpages>5</tpages><orcidid>https://orcid.org/0000-0002-3188-9979</orcidid><orcidid>https://orcid.org/0000-0001-7916-2421</orcidid><orcidid>https://orcid.org/0000-0002-8076-2245</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (43), p.24536-2454 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_proquest_journals_2595490345 |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Critical point Electron energy Pyridines Topology |
| title | Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-08T06%3A07%3A29IST&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=Localized%20orbital%20locator%20as%20a%20descriptor%20for%20quantification%20and%20digital%20presentation%20of%20lone%20pairs:%20benchmark%20calculations%20of%204-substituted%20pyridines&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Afonin,%20Andrei%20V&rft.date=2021-11-10&rft.volume=23&rft.issue=43&rft.spage=24536&rft.epage=2454&rft.pages=24536-2454&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/d1cp04143f&rft_dat=%3Cproquest_cross%3E2591218402%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=2595490345&rft_id=info:pmid/&rfr_iscdi=true |