Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals
The reaction of 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium (MTPT) iodide with diiodine in a solution leads to monoiodide crystal structure that in excess of iodine gives the unusual tetraiodide anion with two central iodine atoms in disorder. The bonding within the anion has been characterized...
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| Veröffentlicht in: | Structural chemistry 2019-10, Vol.30 (5), p.1981-1991 |
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| container_end_page | 1991 |
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| container_issue | 5 |
| container_start_page | 1981 |
| container_title | Structural chemistry |
| container_volume | 30 |
| creator | Yushina, Irina D. Rudakov, Boris V. Stash, Adam I. Bartashevich, Ekaterina V. |
| description | The reaction of 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium (MTPT) iodide with diiodine in a solution leads to monoiodide crystal structure that in excess of iodine gives the unusual tetraiodide anion with two central iodine atoms in disorder. The bonding within the anion has been characterized as I
–
…I
2
…I
–
; the existence of the bound iodine molecule inside has been proven by the characteristic band in experimental and calculated Raman spectra. Non-covalent interactions of MTPT in considered crystal structures are different. Monoiodide anion as a strong electron donor allows the formation of the S…I chalcogen bonds that are absent in tetraiodide structure. The features of halogen bonds within the I
4
2–
anion are also performed. |
| doi_str_mv | 10.1007/s11224-019-01372-3 |
| format | Article |
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–
…I
2
…I
–
; the existence of the bound iodine molecule inside has been proven by the characteristic band in experimental and calculated Raman spectra. Non-covalent interactions of MTPT in considered crystal structures are different. Monoiodide anion as a strong electron donor allows the formation of the S…I chalcogen bonds that are absent in tetraiodide structure. The features of halogen bonds within the I
4
2–
anion are also performed.</description><identifier>ISSN: 1040-0400</identifier><identifier>EISSN: 1572-9001</identifier><identifier>DOI: 10.1007/s11224-019-01372-3</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Anions ; Bonding strength ; Chalcogen bonds ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Computer Applications in Chemistry ; Crystal structure ; Crystals ; Iodine ; Original Research ; Physical Chemistry ; Raman spectra ; Theoretical and Computational Chemistry</subject><ispartof>Structural chemistry, 2019-10, Vol.30 (5), p.1981-1991</ispartof><rights>Springer Science+Business Media, LLC, part of Springer Nature 2019</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-2fa0fa38ba861fef9447eb2a8fe214363b748d3fba6b1a345cd292e337223e093</citedby><cites>FETCH-LOGICAL-c319t-2fa0fa38ba861fef9447eb2a8fe214363b748d3fba6b1a345cd292e337223e093</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11224-019-01372-3$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11224-019-01372-3$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids></links><search><creatorcontrib>Yushina, Irina D.</creatorcontrib><creatorcontrib>Rudakov, Boris V.</creatorcontrib><creatorcontrib>Stash, Adam I.</creatorcontrib><creatorcontrib>Bartashevich, Ekaterina V.</creatorcontrib><title>Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals</title><title>Structural chemistry</title><addtitle>Struct Chem</addtitle><description>The reaction of 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium (MTPT) iodide with diiodine in a solution leads to monoiodide crystal structure that in excess of iodine gives the unusual tetraiodide anion with two central iodine atoms in disorder. The bonding within the anion has been characterized as I
–
…I
2
…I
–
; the existence of the bound iodine molecule inside has been proven by the characteristic band in experimental and calculated Raman spectra. Non-covalent interactions of MTPT in considered crystal structures are different. Monoiodide anion as a strong electron donor allows the formation of the S…I chalcogen bonds that are absent in tetraiodide structure. The features of halogen bonds within the I
4
2–
anion are also performed.</description><subject>Anions</subject><subject>Bonding strength</subject><subject>Chalcogen bonds</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Applications in Chemistry</subject><subject>Crystal structure</subject><subject>Crystals</subject><subject>Iodine</subject><subject>Original Research</subject><subject>Physical Chemistry</subject><subject>Raman spectra</subject><subject>Theoretical and Computational Chemistry</subject><issn>1040-0400</issn><issn>1572-9001</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp9kEtLAzEUhYMoWKt_wFXAbaN5zWspxRcU3Og6ZGZubMpMMiapUP-F_9hoC-5cXO7hcs4J-RC6ZPSaUVrdRMY4l4SyJo-oOBFHaMaKLBpK2XHWVFKSh56isxg3-chKUczQ19KPkw42eoe9wc470vkPPYBL2LoEQXfJehexdj2OE3Qp6AFPwU8QkoWYTZiREdJ6NxBxEGltPSnItAaXr2zBF5KkYPWndXY74tE7T34LE-Q663vbA-7CLiY9xHN0YvKCi8Oeo9f7u5flI1k9Pzwtb1ekE6xJhBtNjRZ1q-uSGTCNlBW0XNcGOJOiFG0l616YVpct00IWXc8bDiLD4QJoI-boat-bP_O-hZjUxm-Dy08qzuu6pmVTy-zie1cXfIwBjJqCHXXYKUbVD3q1R68yevWLXokcEvtQzGb3BuGv-p_UNylQiMo</recordid><startdate>20191001</startdate><enddate>20191001</enddate><creator>Yushina, Irina D.</creator><creator>Rudakov, Boris V.</creator><creator>Stash, Adam I.</creator><creator>Bartashevich, Ekaterina V.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20191001</creationdate><title>Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals</title><author>Yushina, Irina D. ; Rudakov, Boris V. ; Stash, Adam I. ; Bartashevich, Ekaterina V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-2fa0fa38ba861fef9447eb2a8fe214363b748d3fba6b1a345cd292e337223e093</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Anions</topic><topic>Bonding strength</topic><topic>Chalcogen bonds</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Applications in Chemistry</topic><topic>Crystal structure</topic><topic>Crystals</topic><topic>Iodine</topic><topic>Original Research</topic><topic>Physical Chemistry</topic><topic>Raman spectra</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yushina, Irina D.</creatorcontrib><creatorcontrib>Rudakov, Boris V.</creatorcontrib><creatorcontrib>Stash, Adam I.</creatorcontrib><creatorcontrib>Bartashevich, Ekaterina V.</creatorcontrib><collection>CrossRef</collection><jtitle>Structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yushina, Irina D.</au><au>Rudakov, Boris V.</au><au>Stash, Adam I.</au><au>Bartashevich, Ekaterina V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals</atitle><jtitle>Structural chemistry</jtitle><stitle>Struct Chem</stitle><date>2019-10-01</date><risdate>2019</risdate><volume>30</volume><issue>5</issue><spage>1981</spage><epage>1991</epage><pages>1981-1991</pages><issn>1040-0400</issn><eissn>1572-9001</eissn><abstract>The reaction of 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium (MTPT) iodide with diiodine in a solution leads to monoiodide crystal structure that in excess of iodine gives the unusual tetraiodide anion with two central iodine atoms in disorder. The bonding within the anion has been characterized as I
–
…I
2
…I
–
; the existence of the bound iodine molecule inside has been proven by the characteristic band in experimental and calculated Raman spectra. Non-covalent interactions of MTPT in considered crystal structures are different. Monoiodide anion as a strong electron donor allows the formation of the S…I chalcogen bonds that are absent in tetraiodide structure. The features of halogen bonds within the I
4
2–
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| language | eng |
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| source | Springer Online Journals Complete |
| subjects | Anions Bonding strength Chalcogen bonds Chemical bonds Chemistry Chemistry and Materials Science Computer Applications in Chemistry Crystal structure Crystals Iodine Original Research Physical Chemistry Raman spectra Theoretical and Computational Chemistry |
| title | Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals |
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