Linear and nonlinear optical properties of azobenzene derivatives
The results of computations of spectroscopic parameters of lowest–lying electronic excited states of azobenezene derivatives are presented. The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory. The theoretically determined res...
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| Veröffentlicht in: | Journal of molecular modeling 2009-06, Vol.15 (6), p.581-590 |
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| container_end_page | 590 |
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| container_issue | 6 |
| container_start_page | 581 |
| container_title | Journal of molecular modeling |
| container_volume | 15 |
| creator | Krawczyk, P. Kaczmarek, A. Zaleśny, R. Matczyszyn, K. Bartkowiak, W. Ziółkowski, M. Cysewski, P. |
| description | The results of computations of spectroscopic parameters of lowest–lying electronic excited states of azobenezene derivatives are presented. The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory. The theoretically determined resonant (two-photon absorption probabilities) and non-resonant (first-order hyperpolarisability) nonlinear optical properties are also discussed, with an eye towards the performance of recently proposed long-range corrected (LRC) schemes (LC–BLYP and CAM–B3LYP functionals). |
| doi_str_mv | 10.1007/s00894-008-0436-3 |
| format | Article |
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The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory. The theoretically determined resonant (two-photon absorption probabilities) and non-resonant (first-order hyperpolarisability) nonlinear optical properties are also discussed, with an eye towards the performance of recently proposed long-range corrected (LRC) schemes (LC–BLYP and CAM–B3LYP functionals).</description><subject>Algorithms</subject><subject>Azo Compounds - chemistry</subject><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>Models, Chemical</subject><subject>Models, Molecular</subject><subject>Molecular Medicine</subject><subject>Molecular Structure</subject><subject>Original Paper</subject><subject>Quantum Theory</subject><subject>Spectrophotometry - methods</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kE1LAzEQhoMottT-AC-yJ2_RSWY_j6X4BQUveg7ZZFa2bLM12S3YX2_KFrx5mWGYZ17eeRm7FfAgAIrHAFBWKY-VQ4o5xws2hyoteQYSL9lc5AK4rFKYsWUIWwAQMsszKa_ZTFQCqwpxzlab1pH2iXY2cb3rpqnfD63RXbL3_Z780FJI-ibRx74mdyRHiSXfHvTQHijcsKtGd4GW575gn89PH-tXvnl_eVuvNtxgKgeOgupGYl0iIgigQhujC1kQSaENkqwLiOYqkzaWchsZKmxuG2tLUWapxgW7n3Sjqe-RwqB2bTDUddpRPwaVFyLDMocIigk0vg_BU6P2vt1p_6MEqFN0aopOxapO0SmMN3dn8bHekf27OAcVATkBIa7cF3m17Ufv4sP_qP4CUx15lg</recordid><startdate>20090601</startdate><enddate>20090601</enddate><creator>Krawczyk, P.</creator><creator>Kaczmarek, A.</creator><creator>Zaleśny, R.</creator><creator>Matczyszyn, K.</creator><creator>Bartkowiak, W.</creator><creator>Ziółkowski, M.</creator><creator>Cysewski, P.</creator><general>Springer-Verlag</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></search><sort><creationdate>20090601</creationdate><title>Linear and nonlinear optical properties of azobenzene derivatives</title><author>Krawczyk, P. ; Kaczmarek, A. ; Zaleśny, R. ; Matczyszyn, K. ; Bartkowiak, W. ; Ziółkowski, M. ; Cysewski, P.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c342t-31ebf23b8333010e7acca727ee21ac3e2b705229c4fde6d301e7d6dfdd81854a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Algorithms</topic><topic>Azo Compounds - chemistry</topic><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>Models, Chemical</topic><topic>Models, Molecular</topic><topic>Molecular Medicine</topic><topic>Molecular Structure</topic><topic>Original Paper</topic><topic>Quantum Theory</topic><topic>Spectrophotometry - methods</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Krawczyk, P.</creatorcontrib><creatorcontrib>Kaczmarek, A.</creatorcontrib><creatorcontrib>Zaleśny, R.</creatorcontrib><creatorcontrib>Matczyszyn, K.</creatorcontrib><creatorcontrib>Bartkowiak, W.</creatorcontrib><creatorcontrib>Ziółkowski, M.</creatorcontrib><creatorcontrib>Cysewski, P.</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 molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Krawczyk, P.</au><au>Kaczmarek, A.</au><au>Zaleśny, R.</au><au>Matczyszyn, K.</au><au>Bartkowiak, W.</au><au>Ziółkowski, M.</au><au>Cysewski, P.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Linear and nonlinear optical properties of azobenzene derivatives</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2009-06-01</date><risdate>2009</risdate><volume>15</volume><issue>6</issue><spage>581</spage><epage>590</epage><pages>581-590</pages><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The results of computations of spectroscopic parameters of lowest–lying electronic excited states of azobenezene derivatives are presented. The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory. The theoretically determined resonant (two-photon absorption probabilities) and non-resonant (first-order hyperpolarisability) nonlinear optical properties are also discussed, with an eye towards the performance of recently proposed long-range corrected (LRC) schemes (LC–BLYP and CAM–B3LYP functionals).</abstract><cop>Berlin/Heidelberg</cop><pub>Springer-Verlag</pub><pmid>19139933</pmid><doi>10.1007/s00894-008-0436-3</doi><tpages>10</tpages></addata></record> |
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| subjects | Algorithms Azo Compounds - chemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Computer Simulation Models, Chemical Models, Molecular Molecular Medicine Molecular Structure Original Paper Quantum Theory Spectrophotometry - methods Theoretical and Computational Chemistry |
| title | Linear and nonlinear optical properties of azobenzene derivatives |
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