Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents
Nerve gas mimic binding with Rhodamine B ethylenediamine ( 1 ) was studied in organic media. Binding of the nerve gas mimic, diethyl chlorophosphate (DCP), with the probe generated a non-fluorescent intermediate and a fluorescent product. Fluorescent and non-fluorescent products generated were ident...
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| Veröffentlicht in: | Journal of fluorescence 2022-05, Vol.32 (3), p.961-967 |
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| container_issue | 3 |
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| container_title | Journal of fluorescence |
| container_volume | 32 |
| creator | Hamstra, Anna Cai, Yajie Reynolds, Zachary Griffins, Cody S. Rheingold, Arnold L. Schaaf, Nicholas J. Sinn, Ekkehard Bates, Jefferson E. Weerasinghe, Aruna J. |
| description | Nerve gas mimic binding with Rhodamine B ethylenediamine (
1
) was studied in organic media. Binding of the nerve gas mimic, diethyl chlorophosphate (DCP), with the probe generated a non-fluorescent intermediate and a fluorescent product. Fluorescent and non-fluorescent products generated were identified using mass spectrometry and X-ray crystallography. Time-dependent density functional theory calculations were also used to investigate the electronic structure of the fluorescent probe in the ground and lowest lying π → π* singlet excited state. Though good agreement between theory and experiment can be obtained for the intense peak in the experimental spectrum using non-hybrid functionals, care must be taken when modelling these complexes due to the appearance of an n → π* transition that is too low in energy and appears to fall in the shoulders of the π → π* transitions. |
| doi_str_mv | 10.1007/s10895-022-02904-7 |
| format | Article |
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1
) was studied in organic media. Binding of the nerve gas mimic, diethyl chlorophosphate (DCP), with the probe generated a non-fluorescent intermediate and a fluorescent product. Fluorescent and non-fluorescent products generated were identified using mass spectrometry and X-ray crystallography. Time-dependent density functional theory calculations were also used to investigate the electronic structure of the fluorescent probe in the ground and lowest lying π → π* singlet excited state. Though good agreement between theory and experiment can be obtained for the intense peak in the experimental spectrum using non-hybrid functionals, care must be taken when modelling these complexes due to the appearance of an n → π* transition that is too low in energy and appears to fall in the shoulders of the π → π* transitions.</description><identifier>ISSN: 1053-0509</identifier><identifier>EISSN: 1573-4994</identifier><identifier>DOI: 10.1007/s10895-022-02904-7</identifier><identifier>PMID: 35218474</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Analytical Chemistry ; Binding ; Biochemistry ; Biological and Medical Physics ; Biomedical and Life Sciences ; Biomedicine ; Biophysics ; Biotechnology ; Crystallography ; Density functional theory ; Electronic structure ; Ethylenediamine ; Ethylenediamines ; Fluorescent Dyes - chemistry ; Fluorescent indicators ; Mass spectrometry ; Nerve Agents - chemistry ; Nerve gases ; Nerves ; Original Article ; Rhodamine ; Rhodamines - chemistry</subject><ispartof>Journal of fluorescence, 2022-05, Vol.32 (3), p.961-967</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022</rights><rights>2022. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.</rights><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c326t-30dd72b470020c865fa82edd25fccaeefe1a0e40b015926253c4a55f7783faf63</cites><orcidid>0000-0001-9797-9697</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/s10895-022-02904-7$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10895-022-02904-7$$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/35218474$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Hamstra, Anna</creatorcontrib><creatorcontrib>Cai, Yajie</creatorcontrib><creatorcontrib>Reynolds, Zachary</creatorcontrib><creatorcontrib>Griffins, Cody S.</creatorcontrib><creatorcontrib>Rheingold, Arnold L.</creatorcontrib><creatorcontrib>Schaaf, Nicholas J.</creatorcontrib><creatorcontrib>Sinn, Ekkehard</creatorcontrib><creatorcontrib>Bates, Jefferson E.</creatorcontrib><creatorcontrib>Weerasinghe, Aruna J.</creatorcontrib><title>Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents</title><title>Journal of fluorescence</title><addtitle>J Fluoresc</addtitle><addtitle>J Fluoresc</addtitle><description>Nerve gas mimic binding with Rhodamine B ethylenediamine (
1
) was studied in organic media. Binding of the nerve gas mimic, diethyl chlorophosphate (DCP), with the probe generated a non-fluorescent intermediate and a fluorescent product. Fluorescent and non-fluorescent products generated were identified using mass spectrometry and X-ray crystallography. Time-dependent density functional theory calculations were also used to investigate the electronic structure of the fluorescent probe in the ground and lowest lying π → π* singlet excited state. Though good agreement between theory and experiment can be obtained for the intense peak in the experimental spectrum using non-hybrid functionals, care must be taken when modelling these complexes due to the appearance of an n → π* transition that is too low in energy and appears to fall in the shoulders of the π → π* transitions.</description><subject>Analytical Chemistry</subject><subject>Binding</subject><subject>Biochemistry</subject><subject>Biological and Medical Physics</subject><subject>Biomedical and Life Sciences</subject><subject>Biomedicine</subject><subject>Biophysics</subject><subject>Biotechnology</subject><subject>Crystallography</subject><subject>Density functional theory</subject><subject>Electronic structure</subject><subject>Ethylenediamine</subject><subject>Ethylenediamines</subject><subject>Fluorescent Dyes - chemistry</subject><subject>Fluorescent indicators</subject><subject>Mass spectrometry</subject><subject>Nerve Agents - chemistry</subject><subject>Nerve gases</subject><subject>Nerves</subject><subject>Original Article</subject><subject>Rhodamine</subject><subject>Rhodamines - chemistry</subject><issn>1053-0509</issn><issn>1573-4994</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kU1v2zAMhoViRT-y_oEeBgG77OKV1odlH7sibQcELdA1Z0GxqcSBI2WS3S779VPqdgV22IEgIT58Segl5DyHrzmAuog5lJXMgLEUFYhMHZCTXCqeiaoSH1INkmcgoTompzGuAaAqRXlEjrlkeSmUOCHP877t2t-tW9Lpry2GdoOup8Y19HGFPuxo7-n0yXSD6ZE-rHxjNq1D-o1iv9p16LBpxxcTqaHX3eADxnqv8QNd9IHaFDdZv9sivcPwhPRymbrxIzm0pot49ponZH49fby6zWb3N9-vLmdZzVnRZxyaRrGFUAAM6rKQ1pQMm4ZJW9cG0WJuAAUsIJcVK5jktTBSWqVKbo0t-IR8GXW3wf8cMPZ606b7us449EPUrOC8AlkAJPTzP-jaD8Gl6xJVMJVQsafYSNXBxxjQ6m36NBN2Oge9t0WPtuhki36xRas09OlVelhssPk78uZDAvgIxNRySwzvu_8j-wf1pZh8</recordid><startdate>20220501</startdate><enddate>20220501</enddate><creator>Hamstra, Anna</creator><creator>Cai, Yajie</creator><creator>Reynolds, Zachary</creator><creator>Griffins, Cody S.</creator><creator>Rheingold, Arnold L.</creator><creator>Schaaf, Nicholas J.</creator><creator>Sinn, Ekkehard</creator><creator>Bates, Jefferson E.</creator><creator>Weerasinghe, Aruna J.</creator><general>Springer US</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><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-9797-9697</orcidid></search><sort><creationdate>20220501</creationdate><title>Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents</title><author>Hamstra, Anna ; Cai, Yajie ; Reynolds, Zachary ; Griffins, Cody S. ; Rheingold, Arnold L. ; Schaaf, Nicholas J. ; Sinn, Ekkehard ; Bates, Jefferson E. ; Weerasinghe, Aruna J.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c326t-30dd72b470020c865fa82edd25fccaeefe1a0e40b015926253c4a55f7783faf63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Analytical Chemistry</topic><topic>Binding</topic><topic>Biochemistry</topic><topic>Biological and Medical Physics</topic><topic>Biomedical and Life Sciences</topic><topic>Biomedicine</topic><topic>Biophysics</topic><topic>Biotechnology</topic><topic>Crystallography</topic><topic>Density functional theory</topic><topic>Electronic structure</topic><topic>Ethylenediamine</topic><topic>Ethylenediamines</topic><topic>Fluorescent Dyes - chemistry</topic><topic>Fluorescent indicators</topic><topic>Mass spectrometry</topic><topic>Nerve Agents - chemistry</topic><topic>Nerve gases</topic><topic>Nerves</topic><topic>Original Article</topic><topic>Rhodamine</topic><topic>Rhodamines - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hamstra, Anna</creatorcontrib><creatorcontrib>Cai, Yajie</creatorcontrib><creatorcontrib>Reynolds, Zachary</creatorcontrib><creatorcontrib>Griffins, Cody S.</creatorcontrib><creatorcontrib>Rheingold, Arnold L.</creatorcontrib><creatorcontrib>Schaaf, Nicholas J.</creatorcontrib><creatorcontrib>Sinn, Ekkehard</creatorcontrib><creatorcontrib>Bates, Jefferson E.</creatorcontrib><creatorcontrib>Weerasinghe, Aruna J.</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of fluorescence</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hamstra, Anna</au><au>Cai, Yajie</au><au>Reynolds, Zachary</au><au>Griffins, Cody S.</au><au>Rheingold, Arnold L.</au><au>Schaaf, Nicholas J.</au><au>Sinn, Ekkehard</au><au>Bates, Jefferson E.</au><au>Weerasinghe, Aruna J.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents</atitle><jtitle>Journal of fluorescence</jtitle><stitle>J Fluoresc</stitle><addtitle>J Fluoresc</addtitle><date>2022-05-01</date><risdate>2022</risdate><volume>32</volume><issue>3</issue><spage>961</spage><epage>967</epage><pages>961-967</pages><issn>1053-0509</issn><eissn>1573-4994</eissn><abstract>Nerve gas mimic binding with Rhodamine B ethylenediamine (
1
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| subjects | Analytical Chemistry Binding Biochemistry Biological and Medical Physics Biomedical and Life Sciences Biomedicine Biophysics Biotechnology Crystallography Density functional theory Electronic structure Ethylenediamine Ethylenediamines Fluorescent Dyes - chemistry Fluorescent indicators Mass spectrometry Nerve Agents - chemistry Nerve gases Nerves Original Article Rhodamine Rhodamines - chemistry |
| title | Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents |
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