A Research into Chiral Thiosemicarbazide Compound: XRD Analysis, Hirshfeld Surface Analysis, and Energy Framework
The present work combined single-crystal XRD analysis, Hisrhfeld Analysis, and energy framework analysis to interpret and comprehend the overall building of supramolecular assemblies by predicting the hydrogen bond interactions present in the (+)-( R )-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-...
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| Veröffentlicht in: | Journal of structural chemistry 2023-08, Vol.64 (8), p.1482-1491 |
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| container_title | Journal of structural chemistry |
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| creator | Demir Kanmazalp, S. Başaran, E. Karaküçük-Iyidoğan, A. |
| description | The present work combined single-crystal XRD analysis, Hisrhfeld Analysis, and energy framework analysis to interpret and comprehend the overall building of supramolecular assemblies by predicting the hydrogen bond interactions present in the (+)-(
R
)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-(phenethyl)thiosemicarbazide[RBPPT] compound. According to XRD analysis results, the compound had one independent molecule in the unit cell (
V
= 252.1(2) Å
3
,
Z
= 2), and a crystalized monoclinic crystal system (β = 104.401(3)°) with
P
2
1
space group. Also, intermolecular hydrogen bonds formed supramolecular assemblies in the compound and non-traditional hydrogen bond interactions (π-ring) were investigated by Hirshfeld surface and 2D fingerprint analysis. Energy framework analysis wascomputed and investigated by the energy density wave function of B3LYP/6-31G(
d
,
p
), which elicit the supremacy of dispersion energies via standard electrostatic energy frameworks. |
| doi_str_mv | 10.1134/S0022476623080127 |
| format | Article |
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R
)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-(phenethyl)thiosemicarbazide[RBPPT] compound. According to XRD analysis results, the compound had one independent molecule in the unit cell (
V
= 252.1(2) Å
3
,
Z
= 2), and a crystalized monoclinic crystal system (β = 104.401(3)°) with
P
2
1
space group. Also, intermolecular hydrogen bonds formed supramolecular assemblies in the compound and non-traditional hydrogen bond interactions (π-ring) were investigated by Hirshfeld surface and 2D fingerprint analysis. Energy framework analysis wascomputed and investigated by the energy density wave function of B3LYP/6-31G(
d
,
p
), which elicit the supremacy of dispersion energies via standard electrostatic energy frameworks.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476623080127</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Assemblies ; Atomic ; Atomic/Molecular Structure and Spectra ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Hydrogen bonds ; Inorganic Chemistry ; Molecular ; Optical and Plasma Physics ; Physical Chemistry ; Single crystals ; Solid State Physics ; Surface analysis (chemical) ; Thiosemicarbazides ; Two dimensional analysis ; Unit cell ; Wave functions</subject><ispartof>Journal of structural chemistry, 2023-08, Vol.64 (8), p.1482-1491</ispartof><rights>Pleiades Publishing, Ltd. 2023</rights><rights>Pleiades Publishing, Ltd. 2023.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-bb79369b84808784f3a2f3d2725c82b54972d940dbcc6dc045a0eefc316dbd2b3</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/S0022476623080127$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476623080127$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Demir Kanmazalp, S.</creatorcontrib><creatorcontrib>Başaran, E.</creatorcontrib><creatorcontrib>Karaküçük-Iyidoğan, A.</creatorcontrib><title>A Research into Chiral Thiosemicarbazide Compound: XRD Analysis, Hirshfeld Surface Analysis, and Energy Framework</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>The present work combined single-crystal XRD analysis, Hisrhfeld Analysis, and energy framework analysis to interpret and comprehend the overall building of supramolecular assemblies by predicting the hydrogen bond interactions present in the (+)-(
R
)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-(phenethyl)thiosemicarbazide[RBPPT] compound. According to XRD analysis results, the compound had one independent molecule in the unit cell (
V
= 252.1(2) Å
3
,
Z
= 2), and a crystalized monoclinic crystal system (β = 104.401(3)°) with
P
2
1
space group. Also, intermolecular hydrogen bonds formed supramolecular assemblies in the compound and non-traditional hydrogen bond interactions (π-ring) were investigated by Hirshfeld surface and 2D fingerprint analysis. Energy framework analysis wascomputed and investigated by the energy density wave function of B3LYP/6-31G(
d
,
p
), which elicit the supremacy of dispersion energies via standard electrostatic energy frameworks.</description><subject>Assemblies</subject><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Hydrogen bonds</subject><subject>Inorganic Chemistry</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Single crystals</subject><subject>Solid State Physics</subject><subject>Surface analysis (chemical)</subject><subject>Thiosemicarbazides</subject><subject>Two dimensional analysis</subject><subject>Unit cell</subject><subject>Wave functions</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kF1LwzAYhYMoOKc_wLuAt1bTpM2Hd6NuThgI2wTvSpqka2bbbMmKzF9vxwQF8eq9OM9zeDkAXMfoLo5Jcr9ACOOEUYoJ4ijG7AQM4pSRiDMmTsHgEEeH_BxchLBGCAku6ABsR3BugpFeVdC2OwezynpZw2VlXTCNVdIX8tNqAzPXbFzX6gf4Nn-Eo1bW-2DDLZxaH6rS1BouOl9KZX5lstVw3Bq_2sOJl435cP79EpyVsg7m6vsOwetkvMym0ezl6TkbzSKFKd9FRcEEoaLgCUec8aQkEpdEY4ZTxXGRJoJhLRKkC6WoVihJJTKmVCSmutC4IENwc-zdeLftTNjla9f5_rWQY54KmhJK0p6Kj5TyLgRvynzjbSP9Po9Rflg2_7Ns7-CjE3q2XRn_0_y_9AV_X3pz</recordid><startdate>20230801</startdate><enddate>20230801</enddate><creator>Demir Kanmazalp, S.</creator><creator>Başaran, E.</creator><creator>Karaküçük-Iyidoğan, A.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20230801</creationdate><title>A Research into Chiral Thiosemicarbazide Compound: XRD Analysis, Hirshfeld Surface Analysis, and Energy Framework</title><author>Demir Kanmazalp, S. ; Başaran, E. ; Karaküçük-Iyidoğan, A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-bb79369b84808784f3a2f3d2725c82b54972d940dbcc6dc045a0eefc316dbd2b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Assemblies</topic><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Hydrogen bonds</topic><topic>Inorganic Chemistry</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Single crystals</topic><topic>Solid State Physics</topic><topic>Surface analysis (chemical)</topic><topic>Thiosemicarbazides</topic><topic>Two dimensional analysis</topic><topic>Unit cell</topic><topic>Wave functions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Demir Kanmazalp, S.</creatorcontrib><creatorcontrib>Başaran, E.</creatorcontrib><creatorcontrib>Karaküçük-Iyidoğan, A.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Demir Kanmazalp, S.</au><au>Başaran, E.</au><au>Karaküçük-Iyidoğan, A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Research into Chiral Thiosemicarbazide Compound: XRD Analysis, Hirshfeld Surface Analysis, and Energy Framework</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2023-08-01</date><risdate>2023</risdate><volume>64</volume><issue>8</issue><spage>1482</spage><epage>1491</epage><pages>1482-1491</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>The present work combined single-crystal XRD analysis, Hisrhfeld Analysis, and energy framework analysis to interpret and comprehend the overall building of supramolecular assemblies by predicting the hydrogen bond interactions present in the (+)-(
R
)-1-[2-(benzenesulfonamido)-3-phenylpropanoyl]-4-(phenethyl)thiosemicarbazide[RBPPT] compound. According to XRD analysis results, the compound had one independent molecule in the unit cell (
V
= 252.1(2) Å
3
,
Z
= 2), and a crystalized monoclinic crystal system (β = 104.401(3)°) with
P
2
1
space group. Also, intermolecular hydrogen bonds formed supramolecular assemblies in the compound and non-traditional hydrogen bond interactions (π-ring) were investigated by Hirshfeld surface and 2D fingerprint analysis. Energy framework analysis wascomputed and investigated by the energy density wave function of B3LYP/6-31G(
d
,
p
), which elicit the supremacy of dispersion energies via standard electrostatic energy frameworks.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476623080127</doi><tpages>10</tpages></addata></record> |
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| language | eng |
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| source | SpringerNature Journals |
| subjects | Assemblies Atomic Atomic/Molecular Structure and Spectra Chemical bonds Chemistry Chemistry and Materials Science Hydrogen bonds Inorganic Chemistry Molecular Optical and Plasma Physics Physical Chemistry Single crystals Solid State Physics Surface analysis (chemical) Thiosemicarbazides Two dimensional analysis Unit cell Wave functions |
| title | A Research into Chiral Thiosemicarbazide Compound: XRD Analysis, Hirshfeld Surface Analysis, and Energy Framework |
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