Synthesis, structural, DFT computation, and nonlinear absorption studies of DL-methioninium maleate
DL-Methioninium maleate (DLMM) crystals were developed via slow evaporation and underwent thorough physicochemical and nonlinear optical characterization. Single-crystal XRD confirmed DLMM’s monoclinic structure with a P2 1 /c space group. Hirshfeld surface and 2D fingerprint analyses evaluated inte...
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| Veröffentlicht in: | Journal of materials science. Materials in electronics 2024-10, Vol.35 (28), p.1873, Article 1873 |
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| container_title | Journal of materials science. Materials in electronics |
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| creator | Jeyaseelan, S. Christopher Kavitha, P. Bharathi, N. Venktesh Girisun, T. C. Sabari Sakthipandi, K. |
| description | DL-Methioninium maleate (DLMM) crystals were developed via slow evaporation and underwent thorough physicochemical and nonlinear optical characterization. Single-crystal XRD confirmed DLMM’s monoclinic structure with a P2
1
/c space group. Hirshfeld surface and 2D fingerprint analyses evaluated intermolecular interactions. DFT/B3LYP computations with a 6-311G + + (d,p) basis set authenticated simulated FT-IR and FT-Raman spectra, revealing N–H⋯O hydrogen bonding. Frontier molecular orbital analysis indicated charge transfer within the molecule, while natural bond orbital analysis examined stabilization interactions. UV–vis studies showed maximum absorbance at 216 nm and high transmittance from 340 to 800 nm. Photoluminescence revealed bluish emission peaks at 419, 433, and 486 nm. Z-scan studies with a nano-pulsed Nd:YAG laser demonstrated DLMM’s optical limiting behavior via two-photon absorption, with a nonlinear absorption coefficient of 0.41 × 10
–10
m/W and an onset threshold of 4.12 × 10
–12
W/m
2
, indicating potential for laser safety devices. |
| doi_str_mv | 10.1007/s10854-024-13606-0 |
| format | Article |
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1
/c space group. Hirshfeld surface and 2D fingerprint analyses evaluated intermolecular interactions. DFT/B3LYP computations with a 6-311G + + (d,p) basis set authenticated simulated FT-IR and FT-Raman spectra, revealing N–H⋯O hydrogen bonding. Frontier molecular orbital analysis indicated charge transfer within the molecule, while natural bond orbital analysis examined stabilization interactions. UV–vis studies showed maximum absorbance at 216 nm and high transmittance from 340 to 800 nm. Photoluminescence revealed bluish emission peaks at 419, 433, and 486 nm. Z-scan studies with a nano-pulsed Nd:YAG laser demonstrated DLMM’s optical limiting behavior via two-photon absorption, with a nonlinear absorption coefficient of 0.41 × 10
–10
m/W and an onset threshold of 4.12 × 10
–12
W/m
2
, indicating potential for laser safety devices.</description><identifier>ISSN: 0957-4522</identifier><identifier>EISSN: 1573-482X</identifier><identifier>DOI: 10.1007/s10854-024-13606-0</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Absorptivity ; Advanced materials ; Amino acids ; Characterization and Evaluation of Materials ; Charge transfer ; Chemical bonds ; Chemistry and Materials Science ; Crystal structure ; Hydrogen bonding ; Investigations ; Lasers ; Materials Science ; Molecular orbitals ; Neodymium lasers ; Nonlinear optics ; Optical and Electronic Materials ; Optical properties ; Optics ; Orbital stability ; Photoluminescence ; Photon absorption ; Physics ; Raman spectra ; Safety devices ; Semiconductor lasers ; Single crystals ; Two dimensional analysis ; YAG lasers</subject><ispartof>Journal of materials science. Materials in electronics, 2024-10, Vol.35 (28), p.1873, Article 1873</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024. 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-c200t-d028dd62e8298312e8402a4b12d91083ae4e4431a201686a9cb14531c7e11d373</cites><orcidid>0000-0003-3126-0991</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/s10854-024-13606-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10854-024-13606-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Jeyaseelan, S. Christopher</creatorcontrib><creatorcontrib>Kavitha, P.</creatorcontrib><creatorcontrib>Bharathi, N. Venktesh</creatorcontrib><creatorcontrib>Girisun, T. C. Sabari</creatorcontrib><creatorcontrib>Sakthipandi, K.</creatorcontrib><title>Synthesis, structural, DFT computation, and nonlinear absorption studies of DL-methioninium maleate</title><title>Journal of materials science. Materials in electronics</title><addtitle>J Mater Sci: Mater Electron</addtitle><description>DL-Methioninium maleate (DLMM) crystals were developed via slow evaporation and underwent thorough physicochemical and nonlinear optical characterization. Single-crystal XRD confirmed DLMM’s monoclinic structure with a P2
1
/c space group. Hirshfeld surface and 2D fingerprint analyses evaluated intermolecular interactions. DFT/B3LYP computations with a 6-311G + + (d,p) basis set authenticated simulated FT-IR and FT-Raman spectra, revealing N–H⋯O hydrogen bonding. Frontier molecular orbital analysis indicated charge transfer within the molecule, while natural bond orbital analysis examined stabilization interactions. UV–vis studies showed maximum absorbance at 216 nm and high transmittance from 340 to 800 nm. Photoluminescence revealed bluish emission peaks at 419, 433, and 486 nm. Z-scan studies with a nano-pulsed Nd:YAG laser demonstrated DLMM’s optical limiting behavior via two-photon absorption, with a nonlinear absorption coefficient of 0.41 × 10
–10
m/W and an onset threshold of 4.12 × 10
–12
W/m
2
, indicating potential for laser safety devices.</description><subject>Absorptivity</subject><subject>Advanced materials</subject><subject>Amino acids</subject><subject>Characterization and Evaluation of Materials</subject><subject>Charge transfer</subject><subject>Chemical bonds</subject><subject>Chemistry and Materials Science</subject><subject>Crystal structure</subject><subject>Hydrogen bonding</subject><subject>Investigations</subject><subject>Lasers</subject><subject>Materials Science</subject><subject>Molecular orbitals</subject><subject>Neodymium lasers</subject><subject>Nonlinear optics</subject><subject>Optical and Electronic Materials</subject><subject>Optical properties</subject><subject>Optics</subject><subject>Orbital stability</subject><subject>Photoluminescence</subject><subject>Photon absorption</subject><subject>Physics</subject><subject>Raman spectra</subject><subject>Safety devices</subject><subject>Semiconductor lasers</subject><subject>Single crystals</subject><subject>Two dimensional analysis</subject><subject>YAG lasers</subject><issn>0957-4522</issn><issn>1573-482X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9kM1KAzEUhYMoWH9ewNWA20bvTTJ_S6lWhYILK7gL6UzaTplJxiSz6Nv0WfpkplZw5-rAvec7l3sIuUG4Q4D83iMUqaDABEWeQUbhhIwwzTkVBfs8JSMo05yKlLFzcuH9BgAywYsRWb1vTVhr3_hx4oMbqjA41Y73u8fpPKls1w9BhcaacaJMvd8Za9rGaOUStfDW9YdV5Ia60T6xy4jNaKfDOo4b0wzdftepVqugr8jZUrVeX__qJfmYPs0nL3T29vw6eZjRigEEWgMr6jpjumBlwTGqAKbEAlldxhe50kILwVExwKzIVFktUKQcq1wj1jznl-T2mNs7-zVoH-TGDs7Ek5IjCpanJYfoYkdX5az3Ti9l75pOua1EkIdC5bFQGQuVP4XKA8SPkI9ms9LuL_of6hs1P3wQ</recordid><startdate>20241001</startdate><enddate>20241001</enddate><creator>Jeyaseelan, S. Christopher</creator><creator>Kavitha, P.</creator><creator>Bharathi, N. Venktesh</creator><creator>Girisun, T. C. Sabari</creator><creator>Sakthipandi, K.</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>F28</scope><scope>FR3</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0003-3126-0991</orcidid></search><sort><creationdate>20241001</creationdate><title>Synthesis, structural, DFT computation, and nonlinear absorption studies of DL-methioninium maleate</title><author>Jeyaseelan, S. Christopher ; Kavitha, P. ; Bharathi, N. Venktesh ; Girisun, T. C. 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Christopher</creatorcontrib><creatorcontrib>Kavitha, P.</creatorcontrib><creatorcontrib>Bharathi, N. Venktesh</creatorcontrib><creatorcontrib>Girisun, T. C. Sabari</creatorcontrib><creatorcontrib>Sakthipandi, K.</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of materials science. Materials in electronics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jeyaseelan, S. Christopher</au><au>Kavitha, P.</au><au>Bharathi, N. Venktesh</au><au>Girisun, T. C. Sabari</au><au>Sakthipandi, K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Synthesis, structural, DFT computation, and nonlinear absorption studies of DL-methioninium maleate</atitle><jtitle>Journal of materials science. Materials in electronics</jtitle><stitle>J Mater Sci: Mater Electron</stitle><date>2024-10-01</date><risdate>2024</risdate><volume>35</volume><issue>28</issue><spage>1873</spage><pages>1873-</pages><artnum>1873</artnum><issn>0957-4522</issn><eissn>1573-482X</eissn><abstract>DL-Methioninium maleate (DLMM) crystals were developed via slow evaporation and underwent thorough physicochemical and nonlinear optical characterization. Single-crystal XRD confirmed DLMM’s monoclinic structure with a P2
1
/c space group. Hirshfeld surface and 2D fingerprint analyses evaluated intermolecular interactions. DFT/B3LYP computations with a 6-311G + + (d,p) basis set authenticated simulated FT-IR and FT-Raman spectra, revealing N–H⋯O hydrogen bonding. Frontier molecular orbital analysis indicated charge transfer within the molecule, while natural bond orbital analysis examined stabilization interactions. UV–vis studies showed maximum absorbance at 216 nm and high transmittance from 340 to 800 nm. Photoluminescence revealed bluish emission peaks at 419, 433, and 486 nm. Z-scan studies with a nano-pulsed Nd:YAG laser demonstrated DLMM’s optical limiting behavior via two-photon absorption, with a nonlinear absorption coefficient of 0.41 × 10
–10
m/W and an onset threshold of 4.12 × 10
–12
W/m
2
, indicating potential for laser safety devices.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10854-024-13606-0</doi><orcidid>https://orcid.org/0000-0003-3126-0991</orcidid></addata></record> |
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| subjects | Absorptivity Advanced materials Amino acids Characterization and Evaluation of Materials Charge transfer Chemical bonds Chemistry and Materials Science Crystal structure Hydrogen bonding Investigations Lasers Materials Science Molecular orbitals Neodymium lasers Nonlinear optics Optical and Electronic Materials Optical properties Optics Orbital stability Photoluminescence Photon absorption Physics Raman spectra Safety devices Semiconductor lasers Single crystals Two dimensional analysis YAG lasers |
| title | Synthesis, structural, DFT computation, and nonlinear absorption studies of DL-methioninium maleate |
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