Synthesis, spectroscopic, molecular and computational structure characterizations of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol
The structure of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV–Vis spectra of the title compound were recorded in various solvents. The results sho...
Gespeichert in:
| Veröffentlicht in: | Journal of molecular structure 2010-01, Vol.963 (2), p.211-218 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 218 |
|---|---|
| container_issue | 2 |
| container_start_page | 211 |
| container_title | Journal of molecular structure |
| container_volume | 963 |
| creator | Albayrak, Çiğdem Koşar, Başak Demir, Serkan Odabaşoğlu, Mustafa Büyükgüngör, Orhan |
| description | The structure of (
E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV–Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6–311G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory. |
| doi_str_mv | 10.1016/j.molstruc.2009.10.037 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_743493400</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0022286009006747</els_id><sourcerecordid>743493400</sourcerecordid><originalsourceid>FETCH-LOGICAL-c344t-8ebe21eb718d37c14ae4b16869384009ae65cf410658149c21d035372c4ccfe83</originalsourceid><addsrcrecordid>eNqFkEtvFDEQhC0EEkvgLyDfSKR449fOeG-gKDykSDkknBCyvD09Wq8848H2RAwnfjreLJw5tVTdVa36CHkr-Fpw0Vwd1kMMuaQZ1pLzbRXXXLXPyEqYVjLDhX5OVpxLyaRp-EvyKucD51xU84r8vl_Gssfs8yXNE0JJMUOcPFzSmoowB5eoGzsKcZjm4oqPowv06V2ZE1LYu-SgYPK_npaZxp6e05sLJhmWffy5sIZ9O5_2OC7BD36MF0PVl_D9KMXwmrzoXcj45u88I18_3jxcf2a3d5--XH-4ZaC0LszgDqXAXStMp1oQ2qHeicY0W2V0be2w2UCvBW82RugtSNFxtVGtBA3Qo1Fn5N0pd0rxx4y52MFnwBDciHHOttVKb1WNqpfN6RIqi5ywt1Pyg0uLFdweiduD_UfcHokf9Uq8Gt-fjFh7PHpMNoPHEbDzqZK1XfT_i_gDRqCQNw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>743493400</pqid></control><display><type>article</type><title>Synthesis, spectroscopic, molecular and computational structure characterizations of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol</title><source>Elsevier ScienceDirect Journals</source><creator>Albayrak, Çiğdem ; Koşar, Başak ; Demir, Serkan ; Odabaşoğlu, Mustafa ; Büyükgüngör, Orhan</creator><creatorcontrib>Albayrak, Çiğdem ; Koşar, Başak ; Demir, Serkan ; Odabaşoğlu, Mustafa ; Büyükgüngör, Orhan</creatorcontrib><description>The structure of (
E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV–Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6–311G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory.</description><identifier>ISSN: 0022-2860</identifier><identifier>EISSN: 1872-8014</identifier><identifier>DOI: 10.1016/j.molstruc.2009.10.037</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Computational study ; IR and UV–Vis spectroscopy ; Molecule orbitals ; Schiff Base ; Tautomerism ; X-ray analysis</subject><ispartof>Journal of molecular structure, 2010-01, Vol.963 (2), p.211-218</ispartof><rights>2009 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c344t-8ebe21eb718d37c14ae4b16869384009ae65cf410658149c21d035372c4ccfe83</citedby><cites>FETCH-LOGICAL-c344t-8ebe21eb718d37c14ae4b16869384009ae65cf410658149c21d035372c4ccfe83</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0022286009006747$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Albayrak, Çiğdem</creatorcontrib><creatorcontrib>Koşar, Başak</creatorcontrib><creatorcontrib>Demir, Serkan</creatorcontrib><creatorcontrib>Odabaşoğlu, Mustafa</creatorcontrib><creatorcontrib>Büyükgüngör, Orhan</creatorcontrib><title>Synthesis, spectroscopic, molecular and computational structure characterizations of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol</title><title>Journal of molecular structure</title><description>The structure of (
E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV–Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6–311G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory.</description><subject>Computational study</subject><subject>IR and UV–Vis spectroscopy</subject><subject>Molecule orbitals</subject><subject>Schiff Base</subject><subject>Tautomerism</subject><subject>X-ray analysis</subject><issn>0022-2860</issn><issn>1872-8014</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqFkEtvFDEQhC0EEkvgLyDfSKR449fOeG-gKDykSDkknBCyvD09Wq8848H2RAwnfjreLJw5tVTdVa36CHkr-Fpw0Vwd1kMMuaQZ1pLzbRXXXLXPyEqYVjLDhX5OVpxLyaRp-EvyKucD51xU84r8vl_Gssfs8yXNE0JJMUOcPFzSmoowB5eoGzsKcZjm4oqPowv06V2ZE1LYu-SgYPK_npaZxp6e05sLJhmWffy5sIZ9O5_2OC7BD36MF0PVl_D9KMXwmrzoXcj45u88I18_3jxcf2a3d5--XH-4ZaC0LszgDqXAXStMp1oQ2qHeicY0W2V0be2w2UCvBW82RugtSNFxtVGtBA3Qo1Fn5N0pd0rxx4y52MFnwBDciHHOttVKb1WNqpfN6RIqi5ywt1Pyg0uLFdweiduD_UfcHokf9Uq8Gt-fjFh7PHpMNoPHEbDzqZK1XfT_i_gDRqCQNw</recordid><startdate>20100129</startdate><enddate>20100129</enddate><creator>Albayrak, Çiğdem</creator><creator>Koşar, Başak</creator><creator>Demir, Serkan</creator><creator>Odabaşoğlu, Mustafa</creator><creator>Büyükgüngör, Orhan</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20100129</creationdate><title>Synthesis, spectroscopic, molecular and computational structure characterizations of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol</title><author>Albayrak, Çiğdem ; Koşar, Başak ; Demir, Serkan ; Odabaşoğlu, Mustafa ; Büyükgüngör, Orhan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c344t-8ebe21eb718d37c14ae4b16869384009ae65cf410658149c21d035372c4ccfe83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Computational study</topic><topic>IR and UV–Vis spectroscopy</topic><topic>Molecule orbitals</topic><topic>Schiff Base</topic><topic>Tautomerism</topic><topic>X-ray analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Albayrak, Çiğdem</creatorcontrib><creatorcontrib>Koşar, Başak</creatorcontrib><creatorcontrib>Demir, Serkan</creatorcontrib><creatorcontrib>Odabaşoğlu, Mustafa</creatorcontrib><creatorcontrib>Büyükgüngör, Orhan</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of molecular structure</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Albayrak, Çiğdem</au><au>Koşar, Başak</au><au>Demir, Serkan</au><au>Odabaşoğlu, Mustafa</au><au>Büyükgüngör, Orhan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Synthesis, spectroscopic, molecular and computational structure characterizations of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol</atitle><jtitle>Journal of molecular structure</jtitle><date>2010-01-29</date><risdate>2010</risdate><volume>963</volume><issue>2</issue><spage>211</spage><epage>218</epage><pages>211-218</pages><issn>0022-2860</issn><eissn>1872-8014</eissn><abstract>The structure of (
E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV–Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6–311G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.molstruc.2009.10.037</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0022-2860 |
| ispartof | Journal of molecular structure, 2010-01, Vol.963 (2), p.211-218 |
| issn | 0022-2860 1872-8014 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_743493400 |
| source | Elsevier ScienceDirect Journals |
| subjects | Computational study IR and UV–Vis spectroscopy Molecule orbitals Schiff Base Tautomerism X-ray analysis |
| title | Synthesis, spectroscopic, molecular and computational structure characterizations of ( E)-2-ethoxy-6-[(phenylimino)methyl]phenol |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-03T16%3A07%3A43IST&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=Synthesis,%20spectroscopic,%20molecular%20and%20computational%20structure%20characterizations%20of%20(%20E)-2-ethoxy-6-%5B(phenylimino)methyl%5Dphenol&rft.jtitle=Journal%20of%20molecular%20structure&rft.au=Albayrak,%20%C3%87i%C4%9Fdem&rft.date=2010-01-29&rft.volume=963&rft.issue=2&rft.spage=211&rft.epage=218&rft.pages=211-218&rft.issn=0022-2860&rft.eissn=1872-8014&rft_id=info:doi/10.1016/j.molstruc.2009.10.037&rft_dat=%3Cproquest_cross%3E743493400%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=743493400&rft_id=info:pmid/&rft_els_id=S0022286009006747&rfr_iscdi=true |