Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties
Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with expe...
Gespeichert in:
| Veröffentlicht in: | Journal of molecular modeling 2019-09, Vol.25 (9), p.264-10, Article 264 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 10 |
|---|---|
| container_issue | 9 |
| container_start_page | 264 |
| container_title | Journal of molecular modeling |
| container_volume | 25 |
| creator | Suarez, Eduardo Diaz Lima, Filipe Camargo Dalmatti Alves Dias, Patrícia Moura Constantino, Vera R. L. Petrilli, Helena Maria |
| description | Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with experimental results. Various hybrid exchange correlation functionals in the Kohn-Sham Scheme of the DFT were employed and various porphyrin models were constructed, simulating different environmental conditions. Since porphyrins present several technological applications with a plethora of interacting systems and the optical spectra profiles are often used to characterize these macrocyclic compounds, the study performed here aims to stablish a correct description of the UV-Vis spectrum. These results allowed to reproduce, both qualitatively as well as quantitatively, the Soret band of the TMPyP. |
| doi_str_mv | 10.1007/s00894-019-4149-6 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2280535297</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2280535297</sourcerecordid><originalsourceid>FETCH-LOGICAL-c415t-a7b0930a2d20de719b9c8988ecfb6f3614d372f25fe22e2a1e381d17e9d02cc63</originalsourceid><addsrcrecordid>eNp1kU1rHDEMhk1paJYkPyCXYuilF7eyPB92byWkHxDoJcl18HrkxmHWntqzhfz7erLbFgo9SaBHr170MnYp4Z0E6N8XAG0aAdKIRjZGdC_YBkyjRQuoXrKN7CQINA2csotSHgFAYtu1iK_YqZKNQuzkhqXbB0qZluDsxO_uxX0ovMzklmx58nyh2ji7hBSD43PK88NTDvEDJ-8rVFaG4s-QU9xRXHiKnKZ1-5k_Ck18zmmmvAQq5-zE26nQxbGesbtP17dXX8TNt89frz7eCNfIdhG234JRYHFEGKmXZmucNlqT89vOq042o-rRY-sJkdBKUlqOsiczAjrXqTP29qBbT__YU1mGXSiOpslGSvsyIGpoVYumr-ibf9DHtM-xuqtU3-leacRKyQPlciolkx_mHHY2Pw0ShjWQ4RDIUAMZ1kCG1cTro_J-u6Pxz8bv91cAD0Cpo_id8t_T_1f9Bd_ulvA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2276873822</pqid></control><display><type>article</type><title>Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties</title><source>SpringerLink Journals</source><creator>Suarez, Eduardo Diaz ; Lima, Filipe Camargo Dalmatti Alves ; Dias, Patrícia Moura ; Constantino, Vera R. L. ; Petrilli, Helena Maria</creator><creatorcontrib>Suarez, Eduardo Diaz ; Lima, Filipe Camargo Dalmatti Alves ; Dias, Patrícia Moura ; Constantino, Vera R. L. ; Petrilli, Helena Maria</creatorcontrib><description>Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with experimental results. Various hybrid exchange correlation functionals in the Kohn-Sham Scheme of the DFT were employed and various porphyrin models were constructed, simulating different environmental conditions. Since porphyrins present several technological applications with a plethora of interacting systems and the optical spectra profiles are often used to characterize these macrocyclic compounds, the study performed here aims to stablish a correct description of the UV-Vis spectrum. These results allowed to reproduce, both qualitatively as well as quantitatively, the Soret band of the TMPyP.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-019-4149-6</identifier><identifier>PMID: 31432261</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Computer simulation ; Density functional theory ; Macrocyclic compounds ; Molecular Medicine ; Original Paper ; Porphyrins ; Spectra ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2019-09, Vol.25 (9), p.264-10, Article 264</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2019</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c415t-a7b0930a2d20de719b9c8988ecfb6f3614d372f25fe22e2a1e381d17e9d02cc63</citedby><cites>FETCH-LOGICAL-c415t-a7b0930a2d20de719b9c8988ecfb6f3614d372f25fe22e2a1e381d17e9d02cc63</cites><orcidid>0000-0001-7062-5450</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-019-4149-6$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-019-4149-6$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/31432261$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Suarez, Eduardo Diaz</creatorcontrib><creatorcontrib>Lima, Filipe Camargo Dalmatti Alves</creatorcontrib><creatorcontrib>Dias, Patrícia Moura</creatorcontrib><creatorcontrib>Constantino, Vera R. L.</creatorcontrib><creatorcontrib>Petrilli, Helena Maria</creatorcontrib><title>Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with experimental results. Various hybrid exchange correlation functionals in the Kohn-Sham Scheme of the DFT were employed and various porphyrin models were constructed, simulating different environmental conditions. Since porphyrins present several technological applications with a plethora of interacting systems and the optical spectra profiles are often used to characterize these macrocyclic compounds, the study performed here aims to stablish a correct description of the UV-Vis spectrum. These results allowed to reproduce, both qualitatively as well as quantitatively, the Soret band of the TMPyP.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Computer simulation</subject><subject>Density functional theory</subject><subject>Macrocyclic compounds</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Porphyrins</subject><subject>Spectra</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1kU1rHDEMhk1paJYkPyCXYuilF7eyPB92byWkHxDoJcl18HrkxmHWntqzhfz7erLbFgo9SaBHr170MnYp4Z0E6N8XAG0aAdKIRjZGdC_YBkyjRQuoXrKN7CQINA2csotSHgFAYtu1iK_YqZKNQuzkhqXbB0qZluDsxO_uxX0ovMzklmx58nyh2ji7hBSD43PK88NTDvEDJ-8rVFaG4s-QU9xRXHiKnKZ1-5k_Ck18zmmmvAQq5-zE26nQxbGesbtP17dXX8TNt89frz7eCNfIdhG234JRYHFEGKmXZmucNlqT89vOq042o-rRY-sJkdBKUlqOsiczAjrXqTP29qBbT__YU1mGXSiOpslGSvsyIGpoVYumr-ibf9DHtM-xuqtU3-leacRKyQPlciolkx_mHHY2Pw0ShjWQ4RDIUAMZ1kCG1cTro_J-u6Pxz8bv91cAD0Cpo_id8t_T_1f9Bd_ulvA</recordid><startdate>20190901</startdate><enddate>20190901</enddate><creator>Suarez, Eduardo Diaz</creator><creator>Lima, Filipe Camargo Dalmatti Alves</creator><creator>Dias, Patrícia Moura</creator><creator>Constantino, Vera R. L.</creator><creator>Petrilli, Helena Maria</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-7062-5450</orcidid></search><sort><creationdate>20190901</creationdate><title>Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties</title><author>Suarez, Eduardo Diaz ; Lima, Filipe Camargo Dalmatti Alves ; Dias, Patrícia Moura ; Constantino, Vera R. L. ; Petrilli, Helena Maria</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c415t-a7b0930a2d20de719b9c8988ecfb6f3614d372f25fe22e2a1e381d17e9d02cc63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Computer simulation</topic><topic>Density functional theory</topic><topic>Macrocyclic compounds</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Porphyrins</topic><topic>Spectra</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Suarez, Eduardo Diaz</creatorcontrib><creatorcontrib>Lima, Filipe Camargo Dalmatti Alves</creatorcontrib><creatorcontrib>Dias, Patrícia Moura</creatorcontrib><creatorcontrib>Constantino, Vera R. L.</creatorcontrib><creatorcontrib>Petrilli, Helena Maria</creatorcontrib><collection>PubMed</collection><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>Suarez, Eduardo Diaz</au><au>Lima, Filipe Camargo Dalmatti Alves</au><au>Dias, Patrícia Moura</au><au>Constantino, Vera R. L.</au><au>Petrilli, Helena Maria</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2019-09-01</date><risdate>2019</risdate><volume>25</volume><issue>9</issue><spage>264</spage><epage>10</epage><pages>264-10</pages><artnum>264</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with experimental results. Various hybrid exchange correlation functionals in the Kohn-Sham Scheme of the DFT were employed and various porphyrin models were constructed, simulating different environmental conditions. Since porphyrins present several technological applications with a plethora of interacting systems and the optical spectra profiles are often used to characterize these macrocyclic compounds, the study performed here aims to stablish a correct description of the UV-Vis spectrum. These results allowed to reproduce, both qualitatively as well as quantitatively, the Soret band of the TMPyP.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>31432261</pmid><doi>10.1007/s00894-019-4149-6</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0001-7062-5450</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1610-2940 |
| ispartof | Journal of molecular modeling, 2019-09, Vol.25 (9), p.264-10, Article 264 |
| issn | 1610-2940 0948-5023 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_2280535297 |
| source | SpringerLink Journals |
| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Computer simulation Density functional theory Macrocyclic compounds Molecular Medicine Original Paper Porphyrins Spectra Theoretical and Computational Chemistry |
| title | Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-07T03%3A25%3A25IST&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=Theoretical%20UV-Vis%20spectra%20of%20tetracationic%20porphyrin:%20effects%20of%20environment%20on%20electronic%20spectral%20properties&rft.jtitle=Journal%20of%20molecular%20modeling&rft.au=Suarez,%20Eduardo%20Diaz&rft.date=2019-09-01&rft.volume=25&rft.issue=9&rft.spage=264&rft.epage=10&rft.pages=264-10&rft.artnum=264&rft.issn=1610-2940&rft.eissn=0948-5023&rft_id=info:doi/10.1007/s00894-019-4149-6&rft_dat=%3Cproquest_cross%3E2280535297%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=2276873822&rft_id=info:pmid/31432261&rfr_iscdi=true |