Ab initio studies of adsorption of Haloarenes on Heme group
In the present investigation, we have employed heme as a material for absorbing haloarenes due to its unique structural property, abundant availability, non-toxic nature and its dynamic nature in absorbing oxygen molecule. Haloarenes are toxic gases that are released into atmosphere as an aftermath...
Gespeichert in:
| Veröffentlicht in: | Journal of molecular modeling 2020-01, Vol.26 (1), p.6, Article 6 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 1 |
| container_start_page | 6 |
| container_title | Journal of molecular modeling |
| container_volume | 26 |
| creator | Suresh, Rahul Shankar, R. Vijayakumar, S. |
| description | In the present investigation, we have employed heme as a material for absorbing haloarenes due to its unique structural property, abundant availability, non-toxic nature and its dynamic nature in absorbing oxygen molecule. Haloarenes are toxic gases that are released into atmosphere as an aftermath of various refrigerants. Using first principle study, the absorption of haloarenes on heme molecule was systematically investigated. Fluorine, Chlorine, Bromine and Iodine substituted Haloarenes were allowed to interact with heme molecule with metal ion at +2, +3 and + 4 oxidation states of both low and high spin states. The TD-DFT analysis shows that the heme is a better absorbent at +3 and + 4 oxidation states of Fe ion at low spin state. Among the haloarenes, the interaction energy between IHA and Fe ion at +4 state is maximum with −1.877 eV. The HOMO-LUMO band gap decreases with increase in oxidation state and the orbital delocalization is maximum for high oxidation state. The delocalization of these electronic orbitals shows the active interaction between the heme molecule and haloarene which was confirmed by the DOS plot and the LP to LP* transition in NBO analysis. The absorbing nature of heme was further extended to hexahaloarenes, where heme still stand as a strong absorbing candidate for these toxic gases. The detailed study of the interaction between heme and haloarenes showed that heme at low spin state and with both +3 and + 4 oxidation states can be employed as an absorbent for Haloarenes.
Graphical abstract |
| doi_str_mv | 10.1007/s00894-019-4205-2 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2326037640</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2326037640</sourcerecordid><originalsourceid>FETCH-LOGICAL-c372t-6e35f91d3991023340fa5e0a8370b51cc56a394d74d4f60538c6b04cda0a8a703</originalsourceid><addsrcrecordid>eNp1kD1PwzAQhi0EolXpD2BBkZgN58_EYqoqSpEqscBsObFTpWrjYCcD_x5HKTAxnXz33HvWg9AtgQcCkD9GgEJxDERhTkFgeoHmoHiBBVB2ieZEEsBUcZihZYwHACBUSEHpNZoxUjDOczVHT6sya9qmb3wW-8E2Lma-zoyNPnSp2Y6vrTl6E1w7ztps604u2wc_dDfoqjbH6JbnukAfm-f39Rbv3l5e16sdrlhOeywdE7UililF0tcYh9oIB6ZgOZSCVJWQhiluc255LUGwopIl8MqaxJgc2ALdT7ld8J-Di70--CG06aSmjEpgueQjRSaqCj7G4GrdheZkwpcmoEdjejKmkzE9GkvLC3R3Th7Kk7O_Gz9-EkAnIKZRu3fh7_T_qd_o3XN8</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2326037640</pqid></control><display><type>article</type><title>Ab initio studies of adsorption of Haloarenes on Heme group</title><source>MEDLINE</source><source>SpringerLink Journals - AutoHoldings</source><creator>Suresh, Rahul ; Shankar, R. ; Vijayakumar, S.</creator><creatorcontrib>Suresh, Rahul ; Shankar, R. ; Vijayakumar, S.</creatorcontrib><description>In the present investigation, we have employed heme as a material for absorbing haloarenes due to its unique structural property, abundant availability, non-toxic nature and its dynamic nature in absorbing oxygen molecule. Haloarenes are toxic gases that are released into atmosphere as an aftermath of various refrigerants. Using first principle study, the absorption of haloarenes on heme molecule was systematically investigated. Fluorine, Chlorine, Bromine and Iodine substituted Haloarenes were allowed to interact with heme molecule with metal ion at +2, +3 and + 4 oxidation states of both low and high spin states. The TD-DFT analysis shows that the heme is a better absorbent at +3 and + 4 oxidation states of Fe ion at low spin state. Among the haloarenes, the interaction energy between IHA and Fe ion at +4 state is maximum with −1.877 eV. The HOMO-LUMO band gap decreases with increase in oxidation state and the orbital delocalization is maximum for high oxidation state. The delocalization of these electronic orbitals shows the active interaction between the heme molecule and haloarene which was confirmed by the DOS plot and the LP to LP* transition in NBO analysis. The absorbing nature of heme was further extended to hexahaloarenes, where heme still stand as a strong absorbing candidate for these toxic gases. The detailed study of the interaction between heme and haloarenes showed that heme at low spin state and with both +3 and + 4 oxidation states can be employed as an absorbent for Haloarenes.
Graphical abstract</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-019-4205-2</identifier><identifier>PMID: 31834479</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Absorption ; Adsorption - drug effects ; Animals ; Bromine ; Bromine - chemistry ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Chlorine ; Chlorine - chemistry ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Density of states ; Electrons ; First principles ; Fluorine ; Fluorine - chemistry ; Gases - chemistry ; Gases - toxicity ; Heme - chemistry ; Heme - metabolism ; Humans ; Imidazoles - chemistry ; Iodine ; Iodine - chemistry ; Ions - chemistry ; Iron - chemistry ; Models, Molecular ; Molecular Medicine ; Molecular orbitals ; Original Paper ; Oxidation ; Oxidation-Reduction - drug effects ; Oxygen - chemistry ; Oxygen - metabolism ; Theoretical and Computational Chemistry ; Thermodynamics ; Valence</subject><ispartof>Journal of molecular modeling, 2020-01, Vol.26 (1), p.6, Article 6</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2019</rights><rights>2019© Springer-Verlag GmbH Germany, part of Springer Nature 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-6e35f91d3991023340fa5e0a8370b51cc56a394d74d4f60538c6b04cda0a8a703</citedby><cites>FETCH-LOGICAL-c372t-6e35f91d3991023340fa5e0a8370b51cc56a394d74d4f60538c6b04cda0a8a703</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/s00894-019-4205-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-019-4205-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/31834479$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Suresh, Rahul</creatorcontrib><creatorcontrib>Shankar, R.</creatorcontrib><creatorcontrib>Vijayakumar, S.</creatorcontrib><title>Ab initio studies of adsorption of Haloarenes on Heme group</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>In the present investigation, we have employed heme as a material for absorbing haloarenes due to its unique structural property, abundant availability, non-toxic nature and its dynamic nature in absorbing oxygen molecule. Haloarenes are toxic gases that are released into atmosphere as an aftermath of various refrigerants. Using first principle study, the absorption of haloarenes on heme molecule was systematically investigated. Fluorine, Chlorine, Bromine and Iodine substituted Haloarenes were allowed to interact with heme molecule with metal ion at +2, +3 and + 4 oxidation states of both low and high spin states. The TD-DFT analysis shows that the heme is a better absorbent at +3 and + 4 oxidation states of Fe ion at low spin state. Among the haloarenes, the interaction energy between IHA and Fe ion at +4 state is maximum with −1.877 eV. The HOMO-LUMO band gap decreases with increase in oxidation state and the orbital delocalization is maximum for high oxidation state. The delocalization of these electronic orbitals shows the active interaction between the heme molecule and haloarene which was confirmed by the DOS plot and the LP to LP* transition in NBO analysis. The absorbing nature of heme was further extended to hexahaloarenes, where heme still stand as a strong absorbing candidate for these toxic gases. The detailed study of the interaction between heme and haloarenes showed that heme at low spin state and with both +3 and + 4 oxidation states can be employed as an absorbent for Haloarenes.
Graphical abstract</description><subject>Absorption</subject><subject>Adsorption - drug effects</subject><subject>Animals</subject><subject>Bromine</subject><subject>Bromine - chemistry</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chlorine</subject><subject>Chlorine - chemistry</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Density of states</subject><subject>Electrons</subject><subject>First principles</subject><subject>Fluorine</subject><subject>Fluorine - chemistry</subject><subject>Gases - chemistry</subject><subject>Gases - toxicity</subject><subject>Heme - chemistry</subject><subject>Heme - metabolism</subject><subject>Humans</subject><subject>Imidazoles - chemistry</subject><subject>Iodine</subject><subject>Iodine - chemistry</subject><subject>Ions - chemistry</subject><subject>Iron - chemistry</subject><subject>Models, Molecular</subject><subject>Molecular Medicine</subject><subject>Molecular orbitals</subject><subject>Original Paper</subject><subject>Oxidation</subject><subject>Oxidation-Reduction - drug effects</subject><subject>Oxygen - chemistry</subject><subject>Oxygen - metabolism</subject><subject>Theoretical and Computational Chemistry</subject><subject>Thermodynamics</subject><subject>Valence</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp1kD1PwzAQhi0EolXpD2BBkZgN58_EYqoqSpEqscBsObFTpWrjYCcD_x5HKTAxnXz33HvWg9AtgQcCkD9GgEJxDERhTkFgeoHmoHiBBVB2ieZEEsBUcZihZYwHACBUSEHpNZoxUjDOczVHT6sya9qmb3wW-8E2Lma-zoyNPnSp2Y6vrTl6E1w7ztps604u2wc_dDfoqjbH6JbnukAfm-f39Rbv3l5e16sdrlhOeywdE7UililF0tcYh9oIB6ZgOZSCVJWQhiluc255LUGwopIl8MqaxJgc2ALdT7ld8J-Di70--CG06aSmjEpgueQjRSaqCj7G4GrdheZkwpcmoEdjejKmkzE9GkvLC3R3Th7Kk7O_Gz9-EkAnIKZRu3fh7_T_qd_o3XN8</recordid><startdate>20200101</startdate><enddate>20200101</enddate><creator>Suresh, Rahul</creator><creator>Shankar, R.</creator><creator>Vijayakumar, S.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20200101</creationdate><title>Ab initio studies of adsorption of Haloarenes on Heme group</title><author>Suresh, Rahul ; Shankar, R. ; Vijayakumar, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c372t-6e35f91d3991023340fa5e0a8370b51cc56a394d74d4f60538c6b04cda0a8a703</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Absorption</topic><topic>Adsorption - drug effects</topic><topic>Animals</topic><topic>Bromine</topic><topic>Bromine - chemistry</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chlorine</topic><topic>Chlorine - chemistry</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Density of states</topic><topic>Electrons</topic><topic>First principles</topic><topic>Fluorine</topic><topic>Fluorine - chemistry</topic><topic>Gases - chemistry</topic><topic>Gases - toxicity</topic><topic>Heme - chemistry</topic><topic>Heme - metabolism</topic><topic>Humans</topic><topic>Imidazoles - chemistry</topic><topic>Iodine</topic><topic>Iodine - chemistry</topic><topic>Ions - chemistry</topic><topic>Iron - chemistry</topic><topic>Models, Molecular</topic><topic>Molecular Medicine</topic><topic>Molecular orbitals</topic><topic>Original Paper</topic><topic>Oxidation</topic><topic>Oxidation-Reduction - drug effects</topic><topic>Oxygen - chemistry</topic><topic>Oxygen - metabolism</topic><topic>Theoretical and Computational Chemistry</topic><topic>Thermodynamics</topic><topic>Valence</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Suresh, Rahul</creatorcontrib><creatorcontrib>Shankar, R.</creatorcontrib><creatorcontrib>Vijayakumar, S.</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Suresh, Rahul</au><au>Shankar, R.</au><au>Vijayakumar, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio studies of adsorption of Haloarenes on Heme group</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2020-01-01</date><risdate>2020</risdate><volume>26</volume><issue>1</issue><spage>6</spage><pages>6-</pages><artnum>6</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>In the present investigation, we have employed heme as a material for absorbing haloarenes due to its unique structural property, abundant availability, non-toxic nature and its dynamic nature in absorbing oxygen molecule. Haloarenes are toxic gases that are released into atmosphere as an aftermath of various refrigerants. Using first principle study, the absorption of haloarenes on heme molecule was systematically investigated. Fluorine, Chlorine, Bromine and Iodine substituted Haloarenes were allowed to interact with heme molecule with metal ion at +2, +3 and + 4 oxidation states of both low and high spin states. The TD-DFT analysis shows that the heme is a better absorbent at +3 and + 4 oxidation states of Fe ion at low spin state. Among the haloarenes, the interaction energy between IHA and Fe ion at +4 state is maximum with −1.877 eV. The HOMO-LUMO band gap decreases with increase in oxidation state and the orbital delocalization is maximum for high oxidation state. The delocalization of these electronic orbitals shows the active interaction between the heme molecule and haloarene which was confirmed by the DOS plot and the LP to LP* transition in NBO analysis. The absorbing nature of heme was further extended to hexahaloarenes, where heme still stand as a strong absorbing candidate for these toxic gases. The detailed study of the interaction between heme and haloarenes showed that heme at low spin state and with both +3 and + 4 oxidation states can be employed as an absorbent for Haloarenes.
Graphical abstract</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>31834479</pmid><doi>10.1007/s00894-019-4205-2</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1610-2940 |
| ispartof | Journal of molecular modeling, 2020-01, Vol.26 (1), p.6, Article 6 |
| issn | 1610-2940 0948-5023 |
| language | eng |
| recordid | cdi_proquest_journals_2326037640 |
| source | MEDLINE; SpringerLink Journals - AutoHoldings |
| subjects | Absorption Adsorption - drug effects Animals Bromine Bromine - chemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Chlorine Chlorine - chemistry Computer Appl. in Life Sciences Computer Applications in Chemistry Density of states Electrons First principles Fluorine Fluorine - chemistry Gases - chemistry Gases - toxicity Heme - chemistry Heme - metabolism Humans Imidazoles - chemistry Iodine Iodine - chemistry Ions - chemistry Iron - chemistry Models, Molecular Molecular Medicine Molecular orbitals Original Paper Oxidation Oxidation-Reduction - drug effects Oxygen - chemistry Oxygen - metabolism Theoretical and Computational Chemistry Thermodynamics Valence |
| title | Ab initio studies of adsorption of Haloarenes on Heme group |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-04T20%3A47%3A02IST&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=Ab%20initio%20studies%20of%20adsorption%20of%20Haloarenes%20on%20Heme%20group&rft.jtitle=Journal%20of%20molecular%20modeling&rft.au=Suresh,%20Rahul&rft.date=2020-01-01&rft.volume=26&rft.issue=1&rft.spage=6&rft.pages=6-&rft.artnum=6&rft.issn=1610-2940&rft.eissn=0948-5023&rft_id=info:doi/10.1007/s00894-019-4205-2&rft_dat=%3Cproquest_cross%3E2326037640%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=2326037640&rft_id=info:pmid/31834479&rfr_iscdi=true |