Doubly Hydrogen Bonded Dimer of δ‑Valerolactam: Infrared Spectrum and Intermode Coupling
We report here the vibrational analysis of the infrared spectrum of doubly hydrogen bonded dimer of δ-valerolactam measured in CCl4 solution at room temperature (22 °C). The compound shows an equilibrium of population distributed over the monomer and doubly hydrogen bonded dimer, which is manifested...
Gespeichert in:
| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-09, Vol.116 (36), p.8972-8979 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 8979 |
|---|---|
| container_issue | 36 |
| container_start_page | 8972 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 116 |
| creator | Pandey, Prasenjit Chakraborty, Tapas |
| description | We report here the vibrational analysis of the infrared spectrum of doubly hydrogen bonded dimer of δ-valerolactam measured in CCl4 solution at room temperature (22 °C). The compound shows an equilibrium of population distributed over the monomer and doubly hydrogen bonded dimer, which is manifested by the isosbestic point in the normalized spectra for solutions of different concentrations. Dimerization induced changes in transition frequencies and intensities have been measured and compared with the computed results. Our results suggest doubling of the intensity of the amide-I (predominantly νCO) band by double hydrogen bonding at the amide (−C(O)–N(H)−) interface. The amide-A (νN–H) spectral region appears broad and is featured with quite a few numbers of substructures. These substructures are theoretically reproduced by incorporating electrical anharmonicity to the vibrational states. Computational results at the MP2/6-311++G(d,p) level of theory are seen to nicely agree with the measured spectral data. |
| doi_str_mv | 10.1021/jp307079k |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1753495377</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1499117773</sourcerecordid><originalsourceid>FETCH-LOGICAL-a381t-2fde28ca7e611fd90c2a2b897f4d73a01a6d1c807c328bcc0af95aa933502bb03</originalsourceid><addsrcrecordid>eNqN0T1OwzAUB3ALgWgpDFwAZUGCIeCPOI7ZoAVaqRIDHwtD9GI7VUsSBzsZunEF7sI5OAQnIaiFCQmm9_T00394f4T2CT4hmJLTRc2wwEI-baA-4RSHnBK-2e04kSGPmeyhHe8XGGPCaLSNepRKEic06qPHkW2zYhmMl9rZmamCC1tpo4PRvDQusHnw_vbx8voAhXG2ANVAeRZMqtyB69BtbVTj2jKASnfXxrjSahMMbVsX82q2i7ZyKLzZW88Bur-6vBuOw-nN9WR4Pg2BJaQJaa4NTRQIExOSa4kVBZolUuSRFgwwgVgTlWChGE0ypTDkkgNIxjimWYbZAB2tcmtnn1vjm7Sce2WKAipjW58SwVkkORPib8pjGsec0n_QSEpCRBfa0eMVVc5670ye1m5eglumBKdfDaU_DXX2YB3bZqXRP_K7kg4crgAony5s66rud78EfQIYLZg6</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1499117773</pqid></control><display><type>article</type><title>Doubly Hydrogen Bonded Dimer of δ‑Valerolactam: Infrared Spectrum and Intermode Coupling</title><source>American Chemical Society</source><creator>Pandey, Prasenjit ; Chakraborty, Tapas</creator><creatorcontrib>Pandey, Prasenjit ; Chakraborty, Tapas</creatorcontrib><description>We report here the vibrational analysis of the infrared spectrum of doubly hydrogen bonded dimer of δ-valerolactam measured in CCl4 solution at room temperature (22 °C). The compound shows an equilibrium of population distributed over the monomer and doubly hydrogen bonded dimer, which is manifested by the isosbestic point in the normalized spectra for solutions of different concentrations. Dimerization induced changes in transition frequencies and intensities have been measured and compared with the computed results. Our results suggest doubling of the intensity of the amide-I (predominantly νCO) band by double hydrogen bonding at the amide (−C(O)–N(H)−) interface. The amide-A (νN–H) spectral region appears broad and is featured with quite a few numbers of substructures. These substructures are theoretically reproduced by incorporating electrical anharmonicity to the vibrational states. Computational results at the MP2/6-311++G(d,p) level of theory are seen to nicely agree with the measured spectral data.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp307079k</identifier><identifier>PMID: 22916824</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Bonding ; Computation ; Dimers ; Hydrogen bonding ; Infrared ; Mathematical models ; Spectra ; Substructures</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-09, Vol.116 (36), p.8972-8979</ispartof><rights>Copyright © 2012 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a381t-2fde28ca7e611fd90c2a2b897f4d73a01a6d1c807c328bcc0af95aa933502bb03</citedby><cites>FETCH-LOGICAL-a381t-2fde28ca7e611fd90c2a2b897f4d73a01a6d1c807c328bcc0af95aa933502bb03</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/jp307079k$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp307079k$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2763,27075,27923,27924,56737,56787</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22916824$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Pandey, Prasenjit</creatorcontrib><creatorcontrib>Chakraborty, Tapas</creatorcontrib><title>Doubly Hydrogen Bonded Dimer of δ‑Valerolactam: Infrared Spectrum and Intermode Coupling</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>We report here the vibrational analysis of the infrared spectrum of doubly hydrogen bonded dimer of δ-valerolactam measured in CCl4 solution at room temperature (22 °C). The compound shows an equilibrium of population distributed over the monomer and doubly hydrogen bonded dimer, which is manifested by the isosbestic point in the normalized spectra for solutions of different concentrations. Dimerization induced changes in transition frequencies and intensities have been measured and compared with the computed results. Our results suggest doubling of the intensity of the amide-I (predominantly νCO) band by double hydrogen bonding at the amide (−C(O)–N(H)−) interface. The amide-A (νN–H) spectral region appears broad and is featured with quite a few numbers of substructures. These substructures are theoretically reproduced by incorporating electrical anharmonicity to the vibrational states. Computational results at the MP2/6-311++G(d,p) level of theory are seen to nicely agree with the measured spectral data.</description><subject>Bonding</subject><subject>Computation</subject><subject>Dimers</subject><subject>Hydrogen bonding</subject><subject>Infrared</subject><subject>Mathematical models</subject><subject>Spectra</subject><subject>Substructures</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqN0T1OwzAUB3ALgWgpDFwAZUGCIeCPOI7ZoAVaqRIDHwtD9GI7VUsSBzsZunEF7sI5OAQnIaiFCQmm9_T00394f4T2CT4hmJLTRc2wwEI-baA-4RSHnBK-2e04kSGPmeyhHe8XGGPCaLSNepRKEic06qPHkW2zYhmMl9rZmamCC1tpo4PRvDQusHnw_vbx8voAhXG2ANVAeRZMqtyB69BtbVTj2jKASnfXxrjSahMMbVsX82q2i7ZyKLzZW88Bur-6vBuOw-nN9WR4Pg2BJaQJaa4NTRQIExOSa4kVBZolUuSRFgwwgVgTlWChGE0ypTDkkgNIxjimWYbZAB2tcmtnn1vjm7Sce2WKAipjW58SwVkkORPib8pjGsec0n_QSEpCRBfa0eMVVc5670ye1m5eglumBKdfDaU_DXX2YB3bZqXRP_K7kg4crgAony5s66rud78EfQIYLZg6</recordid><startdate>20120913</startdate><enddate>20120913</enddate><creator>Pandey, Prasenjit</creator><creator>Chakraborty, Tapas</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7QH</scope><scope>7UA</scope><scope>C1K</scope><scope>F1W</scope><scope>H97</scope><scope>L.G</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20120913</creationdate><title>Doubly Hydrogen Bonded Dimer of δ‑Valerolactam: Infrared Spectrum and Intermode Coupling</title><author>Pandey, Prasenjit ; Chakraborty, Tapas</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a381t-2fde28ca7e611fd90c2a2b897f4d73a01a6d1c807c328bcc0af95aa933502bb03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Bonding</topic><topic>Computation</topic><topic>Dimers</topic><topic>Hydrogen bonding</topic><topic>Infrared</topic><topic>Mathematical models</topic><topic>Spectra</topic><topic>Substructures</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pandey, Prasenjit</creatorcontrib><creatorcontrib>Chakraborty, Tapas</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Aqualine</collection><collection>Water Resources Abstracts</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ASFA: Aquatic Sciences and Fisheries Abstracts</collection><collection>Aquatic Science & Fisheries Abstracts (ASFA) 3: Aquatic Pollution & Environmental Quality</collection><collection>Aquatic Science & Fisheries Abstracts (ASFA) Professional</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><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Pandey, Prasenjit</au><au>Chakraborty, Tapas</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Doubly Hydrogen Bonded Dimer of δ‑Valerolactam: Infrared Spectrum and Intermode Coupling</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2012-09-13</date><risdate>2012</risdate><volume>116</volume><issue>36</issue><spage>8972</spage><epage>8979</epage><pages>8972-8979</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>We report here the vibrational analysis of the infrared spectrum of doubly hydrogen bonded dimer of δ-valerolactam measured in CCl4 solution at room temperature (22 °C). The compound shows an equilibrium of population distributed over the monomer and doubly hydrogen bonded dimer, which is manifested by the isosbestic point in the normalized spectra for solutions of different concentrations. Dimerization induced changes in transition frequencies and intensities have been measured and compared with the computed results. Our results suggest doubling of the intensity of the amide-I (predominantly νCO) band by double hydrogen bonding at the amide (−C(O)–N(H)−) interface. The amide-A (νN–H) spectral region appears broad and is featured with quite a few numbers of substructures. These substructures are theoretically reproduced by incorporating electrical anharmonicity to the vibrational states. Computational results at the MP2/6-311++G(d,p) level of theory are seen to nicely agree with the measured spectral data.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>22916824</pmid><doi>10.1021/jp307079k</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1089-5639 |
| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-09, Vol.116 (36), p.8972-8979 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1753495377 |
| source | American Chemical Society |
| subjects | Bonding Computation Dimers Hydrogen bonding Infrared Mathematical models Spectra Substructures |
| title | Doubly Hydrogen Bonded Dimer of δ‑Valerolactam: Infrared Spectrum and Intermode Coupling |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-10T18%3A47%3A59IST&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=Doubly%20Hydrogen%20Bonded%20Dimer%20of%20%CE%B4%E2%80%91Valerolactam:%20Infrared%20Spectrum%20and%20Intermode%20Coupling&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Pandey,%20Prasenjit&rft.date=2012-09-13&rft.volume=116&rft.issue=36&rft.spage=8972&rft.epage=8979&rft.pages=8972-8979&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/jp307079k&rft_dat=%3Cproquest_cross%3E1499117773%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=1499117773&rft_id=info:pmid/22916824&rfr_iscdi=true |