Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide
Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C 17 H 22 NO 2 Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P 2 1 2 1 2 1 . In the crystal st...
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| Veröffentlicht in: | Crystallography reports 2016-12, Vol.61 (7), p.1064-1071 |
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| creator | Mtat, D. Touati, R. Guerfel, T. Walha, K. Ben Hassine, B. |
| description | Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C
17
H
22
NO
2
Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr.
P
2
1
2
1
2
1
. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along
a
axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β
tot
of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum. |
| doi_str_mv | 10.1134/S1063774516070075 |
| format | Article |
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17
H
22
NO
2
Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr.
P
2
1
2
1
2
1
. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along
a
axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β
tot
of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.</description><identifier>ISSN: 1063-7745</identifier><identifier>EISSN: 1562-689X</identifier><identifier>DOI: 10.1134/S1063774516070075</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>ABSORPTION SPECTRA ; CHEMICAL PREPARATION ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; Crystal structure ; Crystallography and Scattering Methods ; Hydrogen bonds ; MONOCRYSTALS ; NUCLEAR MAGNETIC RESONANCE ; OPTICAL PROPERTIES ; ORGANIC COMPOUNDS ; ORTHORHOMBIC LATTICES ; Physics ; Physics and Astronomy ; Single crystals ; Structure of Organic Compounds ; X-RAY DIFFRACTION</subject><ispartof>Crystallography reports, 2016-12, Vol.61 (7), p.1064-1071</ispartof><rights>Pleiades Publishing, Inc. 2016</rights><rights>Copyright Springer Science & Business Media 2016</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c344t-bc657c3af5b5bf06f1034ead0105be4b1bb40820638f5654c5231fe90c7b46563</citedby><cites>FETCH-LOGICAL-c344t-bc657c3af5b5bf06f1034ead0105be4b1bb40820638f5654c5231fe90c7b46563</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1063774516070075$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1063774516070075$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,780,784,885,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22645374$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Mtat, D.</creatorcontrib><creatorcontrib>Touati, R.</creatorcontrib><creatorcontrib>Guerfel, T.</creatorcontrib><creatorcontrib>Walha, K.</creatorcontrib><creatorcontrib>Ben Hassine, B.</creatorcontrib><title>Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide</title><title>Crystallography reports</title><addtitle>Crystallogr. Rep</addtitle><description>Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C
17
H
22
NO
2
Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr.
P
2
1
2
1
2
1
. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along
a
axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β
tot
of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.</description><subject>ABSORPTION SPECTRA</subject><subject>CHEMICAL PREPARATION</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>Crystal structure</subject><subject>Crystallography and Scattering Methods</subject><subject>Hydrogen bonds</subject><subject>MONOCRYSTALS</subject><subject>NUCLEAR MAGNETIC RESONANCE</subject><subject>OPTICAL PROPERTIES</subject><subject>ORGANIC COMPOUNDS</subject><subject>ORTHORHOMBIC LATTICES</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Single crystals</subject><subject>Structure of Organic Compounds</subject><subject>X-RAY DIFFRACTION</subject><issn>1063-7745</issn><issn>1562-689X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp1kMtKAzEYhYMoWKsP4G7AraPJ5DLpUoo3KLiogruQZJI2dToZk4zQ1_JBfCZTKyiIq_zk_85JzgHgFMELhDC5nCPIcF0TihisIazpHhghyqqS8cnzfp7zutzuD8FRjCsIIeeIjEA733RpaaKL50VMYdBpCCaPvdEp-Kh973ThujcTk1vI5HyXQdk1hfbrfkhfN7LN0qFxJhbeFr5PTsu23RR9tio-3ssXk7xcu8YcgwMr22hOvs8xeLq5fpzelbOH2_vp1azUmJBUKs1orbG0VFFlIbMIYmJkAxGkyhCFlCKQVzkRt5RRommFkTUTqGtFGGV4DM52vj7_WkTtktFL7bsuhxJVxQjFNfmh-uBfhxxQrPwQcpooEOf5gQnkOFNoR-lcRwzGij64tQwbgaDYVi_-VJ811U4TM9stTPjl_K_oE0mrh20</recordid><startdate>20161201</startdate><enddate>20161201</enddate><creator>Mtat, D.</creator><creator>Touati, R.</creator><creator>Guerfel, T.</creator><creator>Walha, K.</creator><creator>Ben Hassine, B.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20161201</creationdate><title>Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide</title><author>Mtat, D. ; Touati, R. ; Guerfel, T. ; Walha, K. ; Ben Hassine, B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c344t-bc657c3af5b5bf06f1034ead0105be4b1bb40820638f5654c5231fe90c7b46563</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>ABSORPTION SPECTRA</topic><topic>CHEMICAL PREPARATION</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>Crystal structure</topic><topic>Crystallography and Scattering Methods</topic><topic>Hydrogen bonds</topic><topic>MONOCRYSTALS</topic><topic>NUCLEAR MAGNETIC RESONANCE</topic><topic>OPTICAL PROPERTIES</topic><topic>ORGANIC COMPOUNDS</topic><topic>ORTHORHOMBIC LATTICES</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Single crystals</topic><topic>Structure of Organic Compounds</topic><topic>X-RAY DIFFRACTION</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mtat, D.</creatorcontrib><creatorcontrib>Touati, R.</creatorcontrib><creatorcontrib>Guerfel, T.</creatorcontrib><creatorcontrib>Walha, K.</creatorcontrib><creatorcontrib>Ben Hassine, B.</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Crystallography reports</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mtat, D.</au><au>Touati, R.</au><au>Guerfel, T.</au><au>Walha, K.</au><au>Ben Hassine, B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide</atitle><jtitle>Crystallography reports</jtitle><stitle>Crystallogr. Rep</stitle><date>2016-12-01</date><risdate>2016</risdate><volume>61</volume><issue>7</issue><spage>1064</spage><epage>1071</epage><pages>1064-1071</pages><issn>1063-7745</issn><eissn>1562-689X</eissn><abstract>Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C
17
H
22
NO
2
Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr.
P
2
1
2
1
2
1
. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along
a
axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β
tot
of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1063774516070075</doi><tpages>8</tpages></addata></record> |
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| subjects | ABSORPTION SPECTRA CHEMICAL PREPARATION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY Crystal structure Crystallography and Scattering Methods Hydrogen bonds MONOCRYSTALS NUCLEAR MAGNETIC RESONANCE OPTICAL PROPERTIES ORGANIC COMPOUNDS ORTHORHOMBIC LATTICES Physics Physics and Astronomy Single crystals Structure of Organic Compounds X-RAY DIFFRACTION |
| title | Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide |
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