Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study
The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds inclu...
Gespeichert in:
| Veröffentlicht in: | Crystal growth & design 2012-09, Vol.12 (9), p.4357-4366 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 4366 |
|---|---|
| container_issue | 9 |
| container_start_page | 4357 |
| container_title | Crystal growth & design |
| container_volume | 12 |
| creator | Arputharaj, David Stephen Hathwar, Venkatesha R Guru Row, Tayur N Kumaradhas, Poomani |
| description | The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds including the intermolecular interactions of aspirin has been quantitatively described using Bader’s quantum theory of “Atoms in Molecules”. The electrostatic potential of the molecule emphasizes the preferable binding sites of the drug and the interaction features of the molecule, which are crucial for drug–receptor recognition. The topological analysis of hydrogen bonds reveals the strength of intermolecular interactions. |
| doi_str_mv | 10.1021/cg300269n |
| format | Article |
| fullrecord | <record><control><sourceid>acs_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1021_cg300269n</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>c05963171</sourcerecordid><originalsourceid>FETCH-LOGICAL-a289t-70c14e617c93289c35cd96281a0947cad1023f60386dc649c7c77a3f70e83cf03</originalsourceid><addsrcrecordid>eNptUMtOwzAQtBBIlMKBP_CFA4eAHSd2wq0q4SFVAolyjqyNXVwFO7Jdifw9LqXlwmlXuzOzs4PQJSU3lOT0FlaMkJzX9ghNaJlXmShJebzvi4qdorMQ1oQQwRmboLh0g-vdyoDscdMriN5ZfK9sMHHEMyv7MZiApe322xBlNIBfvRuUj0YF7DSehcF4Y-8SAzdfaWE-lY1JcktcfijnVfw58RY33XiOTrTsg7r4rVP0_tAs50_Z4uXxeT5bZDKv6pgJArRQnAqoWRoAK6GreV5RSepCgOzSx0xzwireAS9qECCEZFoQVTHQhE3R9U4Xku3glW6HZEz6saWk3cbVHuJK2KsddpAhGdVeWjDhQMg5y2tK6R9OQmjXbuNTROEfvW-LIHdA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study</title><source>ACS Publications</source><creator>Arputharaj, David Stephen ; Hathwar, Venkatesha R ; Guru Row, Tayur N ; Kumaradhas, Poomani</creator><creatorcontrib>Arputharaj, David Stephen ; Hathwar, Venkatesha R ; Guru Row, Tayur N ; Kumaradhas, Poomani</creatorcontrib><description>The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds including the intermolecular interactions of aspirin has been quantitatively described using Bader’s quantum theory of “Atoms in Molecules”. The electrostatic potential of the molecule emphasizes the preferable binding sites of the drug and the interaction features of the molecule, which are crucial for drug–receptor recognition. The topological analysis of hydrogen bonds reveals the strength of intermolecular interactions.</description><identifier>ISSN: 1528-7483</identifier><identifier>EISSN: 1528-7505</identifier><identifier>DOI: 10.1021/cg300269n</identifier><language>eng</language><publisher>Washington,DC: American Chemical Society</publisher><subject>Atomic and molecular collision processes and interactions ; Atomic and molecular physics ; Exact sciences and technology ; Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions ; Physics</subject><ispartof>Crystal growth & design, 2012-09, Vol.12 (9), p.4357-4366</ispartof><rights>Copyright © 2012 American Chemical Society</rights><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a289t-70c14e617c93289c35cd96281a0947cad1023f60386dc649c7c77a3f70e83cf03</citedby><cites>FETCH-LOGICAL-a289t-70c14e617c93289c35cd96281a0947cad1023f60386dc649c7c77a3f70e83cf03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/cg300269n$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/cg300269n$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,777,781,2752,27057,27905,27906,56719,56769</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=26329111$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Arputharaj, David Stephen</creatorcontrib><creatorcontrib>Hathwar, Venkatesha R</creatorcontrib><creatorcontrib>Guru Row, Tayur N</creatorcontrib><creatorcontrib>Kumaradhas, Poomani</creatorcontrib><title>Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study</title><title>Crystal growth & design</title><addtitle>Cryst. Growth Des</addtitle><description>The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds including the intermolecular interactions of aspirin has been quantitatively described using Bader’s quantum theory of “Atoms in Molecules”. The electrostatic potential of the molecule emphasizes the preferable binding sites of the drug and the interaction features of the molecule, which are crucial for drug–receptor recognition. The topological analysis of hydrogen bonds reveals the strength of intermolecular interactions.</description><subject>Atomic and molecular collision processes and interactions</subject><subject>Atomic and molecular physics</subject><subject>Exact sciences and technology</subject><subject>Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions</subject><subject>Physics</subject><issn>1528-7483</issn><issn>1528-7505</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNptUMtOwzAQtBBIlMKBP_CFA4eAHSd2wq0q4SFVAolyjqyNXVwFO7Jdifw9LqXlwmlXuzOzs4PQJSU3lOT0FlaMkJzX9ghNaJlXmShJebzvi4qdorMQ1oQQwRmboLh0g-vdyoDscdMriN5ZfK9sMHHEMyv7MZiApe322xBlNIBfvRuUj0YF7DSehcF4Y-8SAzdfaWE-lY1JcktcfijnVfw58RY33XiOTrTsg7r4rVP0_tAs50_Z4uXxeT5bZDKv6pgJArRQnAqoWRoAK6GreV5RSepCgOzSx0xzwireAS9qECCEZFoQVTHQhE3R9U4Xku3glW6HZEz6saWk3cbVHuJK2KsddpAhGdVeWjDhQMg5y2tK6R9OQmjXbuNTROEfvW-LIHdA</recordid><startdate>20120905</startdate><enddate>20120905</enddate><creator>Arputharaj, David Stephen</creator><creator>Hathwar, Venkatesha R</creator><creator>Guru Row, Tayur N</creator><creator>Kumaradhas, Poomani</creator><general>American Chemical Society</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20120905</creationdate><title>Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study</title><author>Arputharaj, David Stephen ; Hathwar, Venkatesha R ; Guru Row, Tayur N ; Kumaradhas, Poomani</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a289t-70c14e617c93289c35cd96281a0947cad1023f60386dc649c7c77a3f70e83cf03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Atomic and molecular collision processes and interactions</topic><topic>Atomic and molecular physics</topic><topic>Exact sciences and technology</topic><topic>Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Arputharaj, David Stephen</creatorcontrib><creatorcontrib>Hathwar, Venkatesha R</creatorcontrib><creatorcontrib>Guru Row, Tayur N</creatorcontrib><creatorcontrib>Kumaradhas, Poomani</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Crystal growth & design</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Arputharaj, David Stephen</au><au>Hathwar, Venkatesha R</au><au>Guru Row, Tayur N</au><au>Kumaradhas, Poomani</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study</atitle><jtitle>Crystal growth & design</jtitle><addtitle>Cryst. Growth Des</addtitle><date>2012-09-05</date><risdate>2012</risdate><volume>12</volume><issue>9</issue><spage>4357</spage><epage>4366</epage><pages>4357-4366</pages><issn>1528-7483</issn><eissn>1528-7505</eissn><abstract>The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds including the intermolecular interactions of aspirin has been quantitatively described using Bader’s quantum theory of “Atoms in Molecules”. The electrostatic potential of the molecule emphasizes the preferable binding sites of the drug and the interaction features of the molecule, which are crucial for drug–receptor recognition. The topological analysis of hydrogen bonds reveals the strength of intermolecular interactions.</abstract><cop>Washington,DC</cop><pub>American Chemical Society</pub><doi>10.1021/cg300269n</doi><tpages>10</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1528-7483 |
| ispartof | Crystal growth & design, 2012-09, Vol.12 (9), p.4357-4366 |
| issn | 1528-7483 1528-7505 |
| language | eng |
| recordid | cdi_crossref_primary_10_1021_cg300269n |
| source | ACS Publications |
| subjects | Atomic and molecular collision processes and interactions Atomic and molecular physics Exact sciences and technology Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Physics |
| title | Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-19T19%3A52%3A22IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-acs_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Topological%20Electron%20Density%20Analysis%20and%20Electrostatic%20Properties%20of%20Aspirin:%20An%20Experimental%20and%20Theoretical%20Study&rft.jtitle=Crystal%20growth%20&%20design&rft.au=Arputharaj,%20David%20Stephen&rft.date=2012-09-05&rft.volume=12&rft.issue=9&rft.spage=4357&rft.epage=4366&rft.pages=4357-4366&rft.issn=1528-7483&rft.eissn=1528-7505&rft_id=info:doi/10.1021/cg300269n&rft_dat=%3Cacs_cross%3Ec05963171%3C/acs_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |