Growth, spectral, thermal and quantum chemical calculation of a nonlinear optical material N-acetyl-L-leucine
N -Acetyl- L -Leucine(NAL), a single crystal with dimensions up to 9 × 4 × 2 mm 3 was grown. The grown crystal is associated with noncentrosymmetric space group P2 1 2 1 2 1 and crystallizes in orthorhombic crystal system. This grown crystal is characterized by powder XRD analysis. Further, various...
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| Veröffentlicht in: | Journal of materials science. Materials in electronics 2023-05, Vol.34 (15), p.1190, Article 1190 |
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| creator | Deepa, C. Anbuchezhiyan, M. Anusha, B. |
| description | N
-Acetyl-
L
-Leucine(NAL), a single crystal with dimensions up to 9 × 4 × 2 mm
3
was grown. The grown crystal is associated with noncentrosymmetric space group P2
1
2
1
2
1
and crystallizes in orthorhombic crystal system. This grown crystal is characterized by powder XRD analysis. Further, various molecular vibrations in the material was confirmed by FTIR and FT-Raman spectrum. Lower cut off of NAL single crystal was found to be 298 nm. The melting point of the crystalline powder sample of NAL was found to be180°Cand decomposes at 308 °C. In photoluminescence studies the emission of the crystals was observed at 305 nm. SHG efficiency of NAL was around 4.3 times that of KDP, as determined by the Kurtz-Perry powder technique. Quantum chemical calculations of the NAL molecules were performed using the Gaussian 09 software program. The energy value of HOMO–LUMO orbital’s was also investigated using Frontier Molecular Orbital analysis. The molecular nonlinear properties, molecular electrostatic potential map, and Mulliken charge analysis were all performed and discussed in detail. |
| doi_str_mv | 10.1007/s10854-023-10554-z |
| format | Article |
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-Acetyl-
L
-Leucine(NAL), a single crystal with dimensions up to 9 × 4 × 2 mm
3
was grown. The grown crystal is associated with noncentrosymmetric space group P2
1
2
1
2
1
and crystallizes in orthorhombic crystal system. This grown crystal is characterized by powder XRD analysis. Further, various molecular vibrations in the material was confirmed by FTIR and FT-Raman spectrum. Lower cut off of NAL single crystal was found to be 298 nm. The melting point of the crystalline powder sample of NAL was found to be180°Cand decomposes at 308 °C. In photoluminescence studies the emission of the crystals was observed at 305 nm. SHG efficiency of NAL was around 4.3 times that of KDP, as determined by the Kurtz-Perry powder technique. Quantum chemical calculations of the NAL molecules were performed using the Gaussian 09 software program. The energy value of HOMO–LUMO orbital’s was also investigated using Frontier Molecular Orbital analysis. The molecular nonlinear properties, molecular electrostatic potential map, and Mulliken charge analysis were all performed and discussed in detail.</description><identifier>ISSN: 0957-4522</identifier><identifier>EISSN: 1573-482X</identifier><identifier>DOI: 10.1007/s10854-023-10554-z</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Crystal growth ; Emission analysis ; Energy value ; Leucine ; Materials Science ; Mathematical analysis ; Melting points ; Molecular orbitals ; Nonlinear optics ; Optical and Electronic Materials ; Optical materials ; Photoluminescence ; Quantum chemistry ; Single crystals ; Software</subject><ispartof>Journal of materials science. Materials in electronics, 2023-05, Vol.34 (15), p.1190, Article 1190</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c270t-eb2312081731bcb0ac8b5df2b0b420b00ca449b4173f53e43ab82c51ea8a885f3</cites><orcidid>0000-0002-4481-0668</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/s10854-023-10554-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10854-023-10554-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Deepa, C.</creatorcontrib><creatorcontrib>Anbuchezhiyan, M.</creatorcontrib><creatorcontrib>Anusha, B.</creatorcontrib><title>Growth, spectral, thermal and quantum chemical calculation of a nonlinear optical material N-acetyl-L-leucine</title><title>Journal of materials science. Materials in electronics</title><addtitle>J Mater Sci: Mater Electron</addtitle><description>N
-Acetyl-
L
-Leucine(NAL), a single crystal with dimensions up to 9 × 4 × 2 mm
3
was grown. The grown crystal is associated with noncentrosymmetric space group P2
1
2
1
2
1
and crystallizes in orthorhombic crystal system. This grown crystal is characterized by powder XRD analysis. Further, various molecular vibrations in the material was confirmed by FTIR and FT-Raman spectrum. Lower cut off of NAL single crystal was found to be 298 nm. The melting point of the crystalline powder sample of NAL was found to be180°Cand decomposes at 308 °C. In photoluminescence studies the emission of the crystals was observed at 305 nm. SHG efficiency of NAL was around 4.3 times that of KDP, as determined by the Kurtz-Perry powder technique. Quantum chemical calculations of the NAL molecules were performed using the Gaussian 09 software program. The energy value of HOMO–LUMO orbital’s was also investigated using Frontier Molecular Orbital analysis. The molecular nonlinear properties, molecular electrostatic potential map, and Mulliken charge analysis were all performed and discussed in detail.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Crystal growth</subject><subject>Emission analysis</subject><subject>Energy value</subject><subject>Leucine</subject><subject>Materials Science</subject><subject>Mathematical analysis</subject><subject>Melting points</subject><subject>Molecular orbitals</subject><subject>Nonlinear optics</subject><subject>Optical and Electronic Materials</subject><subject>Optical materials</subject><subject>Photoluminescence</subject><subject>Quantum chemistry</subject><subject>Single crystals</subject><subject>Software</subject><issn>0957-4522</issn><issn>1573-482X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNp9kE1LAzEQhoMoWKt_wFPAa6OTLzc9StEqFL0oeAtJmrVb9qtJFml_vdEVvHkYZph53nfgReiSwjUFKG4iBSUFAcYJBZmnwxGaUFlwIhR7P0YTmMuCCMnYKTqLcQsAt4KrCWqWoftMmxmOvXcpmHqG08aHxtTYtGu8G0ybhga7jW8ql5e53FCbVHUt7kpscNu1ddV6E3DXpx-kMcmHKg_PxDif9jVZkdoPLlPn6KQ0dfQXv32K3h7uXxePZPWyfFrcrYhjBSTiLeOUgaIFp9ZZME5ZuS6ZBSsYWABnhJhbke-l5F5wYxVzknqjjFKy5FN0Nfr2odsNPia97YbQ5peaZVdG57wQmWIj5UIXY_Cl7kPVmLDXFPR3rHqMVedY9U-s-pBFfBTFDLcfPvxZ_6P6AlsVfF4</recordid><startdate>20230501</startdate><enddate>20230501</enddate><creator>Deepa, C.</creator><creator>Anbuchezhiyan, M.</creator><creator>Anusha, B.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>F28</scope><scope>FR3</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>L7M</scope><scope>P5Z</scope><scope>P62</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>S0W</scope><orcidid>https://orcid.org/0000-0002-4481-0668</orcidid></search><sort><creationdate>20230501</creationdate><title>Growth, spectral, thermal and quantum chemical calculation of a nonlinear optical material N-acetyl-L-leucine</title><author>Deepa, C. ; Anbuchezhiyan, M. ; Anusha, B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c270t-eb2312081731bcb0ac8b5df2b0b420b00ca449b4173f53e43ab82c51ea8a885f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Crystal growth</topic><topic>Emission analysis</topic><topic>Energy value</topic><topic>Leucine</topic><topic>Materials Science</topic><topic>Mathematical analysis</topic><topic>Melting points</topic><topic>Molecular orbitals</topic><topic>Nonlinear optics</topic><topic>Optical and Electronic Materials</topic><topic>Optical materials</topic><topic>Photoluminescence</topic><topic>Quantum chemistry</topic><topic>Single crystals</topic><topic>Software</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Deepa, C.</creatorcontrib><creatorcontrib>Anbuchezhiyan, M.</creatorcontrib><creatorcontrib>Anusha, B.</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>Materials Science Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>ProQuest advanced technologies & aerospace journals</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>DELNET Engineering & Technology Collection</collection><jtitle>Journal of materials science. Materials in electronics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Deepa, C.</au><au>Anbuchezhiyan, M.</au><au>Anusha, B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Growth, spectral, thermal and quantum chemical calculation of a nonlinear optical material N-acetyl-L-leucine</atitle><jtitle>Journal of materials science. Materials in electronics</jtitle><stitle>J Mater Sci: Mater Electron</stitle><date>2023-05-01</date><risdate>2023</risdate><volume>34</volume><issue>15</issue><spage>1190</spage><pages>1190-</pages><artnum>1190</artnum><issn>0957-4522</issn><eissn>1573-482X</eissn><abstract>N
-Acetyl-
L
-Leucine(NAL), a single crystal with dimensions up to 9 × 4 × 2 mm
3
was grown. The grown crystal is associated with noncentrosymmetric space group P2
1
2
1
2
1
and crystallizes in orthorhombic crystal system. This grown crystal is characterized by powder XRD analysis. Further, various molecular vibrations in the material was confirmed by FTIR and FT-Raman spectrum. Lower cut off of NAL single crystal was found to be 298 nm. The melting point of the crystalline powder sample of NAL was found to be180°Cand decomposes at 308 °C. In photoluminescence studies the emission of the crystals was observed at 305 nm. SHG efficiency of NAL was around 4.3 times that of KDP, as determined by the Kurtz-Perry powder technique. Quantum chemical calculations of the NAL molecules were performed using the Gaussian 09 software program. The energy value of HOMO–LUMO orbital’s was also investigated using Frontier Molecular Orbital analysis. The molecular nonlinear properties, molecular electrostatic potential map, and Mulliken charge analysis were all performed and discussed in detail.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10854-023-10554-z</doi><orcidid>https://orcid.org/0000-0002-4481-0668</orcidid></addata></record> |
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| subjects | Characterization and Evaluation of Materials Chemistry and Materials Science Crystal growth Emission analysis Energy value Leucine Materials Science Mathematical analysis Melting points Molecular orbitals Nonlinear optics Optical and Electronic Materials Optical materials Photoluminescence Quantum chemistry Single crystals Software |
| title | Growth, spectral, thermal and quantum chemical calculation of a nonlinear optical material N-acetyl-L-leucine |
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