Bis(2-chloro- N , N -di-methyl-ethan-1-aminium) tetra-chlorido-cobaltate(II) and tetra-chlorido-zincate(II)
The few examples of structures containing the 2-chloro- , -di-methyl-ethan-1-aminium or 3-chloro- , -di-methyl-propan-1-aminium cations show a compet-ition between and conformations for the chloro-alkyl chain. To explore further the conformational landscape of these cations, and their possible use a...
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Veröffentlicht in: | Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2024-05, Vol.80 (Pt 6), p.577-581 |
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creator | McGinness, Katelyn Minton, Kim White, Katelyn Bond, Marcus R |
description | The few examples of structures containing the 2-chloro-
,
-di-methyl-ethan-1-aminium or 3-chloro-
,
-di-methyl-propan-1-aminium cations show a compet-ition between
and
conformations for the chloro-alkyl chain. To explore further the conformational landscape of these cations, and their possible use as mol-ecular switches, the title salts, (C
H
ClN)
[CoCl
] and (C
H
ClN)
[ZnCl
], were prepared and structurally characterized. Details of both structures are in close agreement. The inorganic complex exhibits a slightly flattened tetra-hedral geometry that likely arises from bifurcated N-H hydrogen bonds from the organic cations. The alkyl chain of the cation is disordered between
and
conformations with the
conformation occupancy refined to 0.707 (2) for the cobaltate. The
conformation places the terminal Cl atom at a tetra-hedral face of the inorganic complex with a contact distance of 3.7576 (9) Å to the Co
center. The
conformation places the terminal Cl atom at a contact distance to a neighboring
conformation terminal Cl atom that is ∼1 Å less than the sum of the van der Waals radii. Thus, if the
conformation is present at a site, then the nearest neighbor must be
DFT geometry optimizations indicate the
conformation is more stable
by 0.226 eV, which reduces to 0.0584 eV when calculated in a uniform dielectric. DFT geometry optimizations for the unprotonated mol-ecule indicate the
conformation is stabilized by 0.0428 eV
, with no strongly preferred conformation in uniform dielectric, to provide support to the notion that this cation could function as a mol-ecular switch
deprotonation. |
doi_str_mv | 10.1107/S2056989024003955 |
format | Article |
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,
-di-methyl-ethan-1-aminium or 3-chloro-
,
-di-methyl-propan-1-aminium cations show a compet-ition between
and
conformations for the chloro-alkyl chain. To explore further the conformational landscape of these cations, and their possible use as mol-ecular switches, the title salts, (C
H
ClN)
[CoCl
] and (C
H
ClN)
[ZnCl
], were prepared and structurally characterized. Details of both structures are in close agreement. The inorganic complex exhibits a slightly flattened tetra-hedral geometry that likely arises from bifurcated N-H hydrogen bonds from the organic cations. The alkyl chain of the cation is disordered between
and
conformations with the
conformation occupancy refined to 0.707 (2) for the cobaltate. The
conformation places the terminal Cl atom at a tetra-hedral face of the inorganic complex with a contact distance of 3.7576 (9) Å to the Co
center. The
conformation places the terminal Cl atom at a contact distance to a neighboring
conformation terminal Cl atom that is ∼1 Å less than the sum of the van der Waals radii. Thus, if the
conformation is present at a site, then the nearest neighbor must be
DFT geometry optimizations indicate the
conformation is more stable
by 0.226 eV, which reduces to 0.0584 eV when calculated in a uniform dielectric. DFT geometry optimizations for the unprotonated mol-ecule indicate the
conformation is stabilized by 0.0428 eV
, with no strongly preferred conformation in uniform dielectric, to provide support to the notion that this cation could function as a mol-ecular switch
deprotonation.</description><identifier>ISSN: 2056-9890</identifier><identifier>EISSN: 2056-9890</identifier><identifier>DOI: 10.1107/S2056989024003955</identifier><identifier>PMID: 38845718</identifier><language>eng</language><publisher>England: International Union of Crystallography</publisher><subject>Research Communications</subject><ispartof>Acta crystallographica. Section E, Crystallographic communications, 2024-05, Vol.80 (Pt 6), p.577-581</ispartof><rights>McGinness et al. 2024.</rights><rights>McGinness et al. 2024 2024</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151309/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151309/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27924,27925,53791,53793</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/38845718$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>McGinness, Katelyn</creatorcontrib><creatorcontrib>Minton, Kim</creatorcontrib><creatorcontrib>White, Katelyn</creatorcontrib><creatorcontrib>Bond, Marcus R</creatorcontrib><title>Bis(2-chloro- N , N -di-methyl-ethan-1-aminium) tetra-chlorido-cobaltate(II) and tetra-chlorido-zincate(II)</title><title>Acta crystallographica. Section E, Crystallographic communications</title><addtitle>Acta Crystallogr E Crystallogr Commun</addtitle><description>The few examples of structures containing the 2-chloro-
,
-di-methyl-ethan-1-aminium or 3-chloro-
,
-di-methyl-propan-1-aminium cations show a compet-ition between
and
conformations for the chloro-alkyl chain. To explore further the conformational landscape of these cations, and their possible use as mol-ecular switches, the title salts, (C
H
ClN)
[CoCl
] and (C
H
ClN)
[ZnCl
], were prepared and structurally characterized. Details of both structures are in close agreement. The inorganic complex exhibits a slightly flattened tetra-hedral geometry that likely arises from bifurcated N-H hydrogen bonds from the organic cations. The alkyl chain of the cation is disordered between
and
conformations with the
conformation occupancy refined to 0.707 (2) for the cobaltate. The
conformation places the terminal Cl atom at a tetra-hedral face of the inorganic complex with a contact distance of 3.7576 (9) Å to the Co
center. The
conformation places the terminal Cl atom at a contact distance to a neighboring
conformation terminal Cl atom that is ∼1 Å less than the sum of the van der Waals radii. Thus, if the
conformation is present at a site, then the nearest neighbor must be
DFT geometry optimizations indicate the
conformation is more stable
by 0.226 eV, which reduces to 0.0584 eV when calculated in a uniform dielectric. DFT geometry optimizations for the unprotonated mol-ecule indicate the
conformation is stabilized by 0.0428 eV
, with no strongly preferred conformation in uniform dielectric, to provide support to the notion that this cation could function as a mol-ecular switch
deprotonation.</description><subject>Research Communications</subject><issn>2056-9890</issn><issn>2056-9890</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNpdUMtOwzAQtBCIVqUfwAXl2EoYvHHs2CcEFY9KCA7AOdo4DjUkcckDqXw9qVpQ4bAP7YxmRkvIMbAzABafP4VMSK00CyPGuBZijwzXJ7q-7e_sAzJumjfGGESCSxEekgFXKhIxqCF5v3LNJKRmUfja0-AhOO2LZo6Wtl2sCtp3rChQLF3lunIatLatccN3mafGp1i02NrJfD4NsMr-E75cZbbwETnIsWjseDtH5OXm-nl2R-8fb-ezy3u6BAg1VSaOheZprnOlo5SbXGZKxxjzLBVW29CmksuI9TwmQaExkcFUaLAWM0DBR-Rio7vs0tJmxlZ9oiJZ1q7EepV4dMlfpHKL5NV_JgAggDPdK0y2CrX_6GzTJqVrjC0KrKzvmoQzKbSK-pw99WTX7Nfl58X8Gx7yfpc</recordid><startdate>20240501</startdate><enddate>20240501</enddate><creator>McGinness, Katelyn</creator><creator>Minton, Kim</creator><creator>White, Katelyn</creator><creator>Bond, Marcus R</creator><general>International Union of Crystallography</general><scope>NPM</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20240501</creationdate><title>Bis(2-chloro- N , N -di-methyl-ethan-1-aminium) tetra-chlorido-cobaltate(II) and tetra-chlorido-zincate(II)</title><author>McGinness, Katelyn ; Minton, Kim ; White, Katelyn ; Bond, Marcus R</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p1129-8c77593bf9f894b3cf6d897a73db5e9e2eb636408c70618acc4cab591eead1a53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Research Communications</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>McGinness, Katelyn</creatorcontrib><creatorcontrib>Minton, Kim</creatorcontrib><creatorcontrib>White, Katelyn</creatorcontrib><creatorcontrib>Bond, Marcus R</creatorcontrib><collection>PubMed</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Acta crystallographica. Section E, Crystallographic communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>McGinness, Katelyn</au><au>Minton, Kim</au><au>White, Katelyn</au><au>Bond, Marcus R</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Bis(2-chloro- N , N -di-methyl-ethan-1-aminium) tetra-chlorido-cobaltate(II) and tetra-chlorido-zincate(II)</atitle><jtitle>Acta crystallographica. Section E, Crystallographic communications</jtitle><addtitle>Acta Crystallogr E Crystallogr Commun</addtitle><date>2024-05-01</date><risdate>2024</risdate><volume>80</volume><issue>Pt 6</issue><spage>577</spage><epage>581</epage><pages>577-581</pages><issn>2056-9890</issn><eissn>2056-9890</eissn><abstract>The few examples of structures containing the 2-chloro-
,
-di-methyl-ethan-1-aminium or 3-chloro-
,
-di-methyl-propan-1-aminium cations show a compet-ition between
and
conformations for the chloro-alkyl chain. To explore further the conformational landscape of these cations, and their possible use as mol-ecular switches, the title salts, (C
H
ClN)
[CoCl
] and (C
H
ClN)
[ZnCl
], were prepared and structurally characterized. Details of both structures are in close agreement. The inorganic complex exhibits a slightly flattened tetra-hedral geometry that likely arises from bifurcated N-H hydrogen bonds from the organic cations. The alkyl chain of the cation is disordered between
and
conformations with the
conformation occupancy refined to 0.707 (2) for the cobaltate. The
conformation places the terminal Cl atom at a tetra-hedral face of the inorganic complex with a contact distance of 3.7576 (9) Å to the Co
center. The
conformation places the terminal Cl atom at a contact distance to a neighboring
conformation terminal Cl atom that is ∼1 Å less than the sum of the van der Waals radii. Thus, if the
conformation is present at a site, then the nearest neighbor must be
DFT geometry optimizations indicate the
conformation is more stable
by 0.226 eV, which reduces to 0.0584 eV when calculated in a uniform dielectric. DFT geometry optimizations for the unprotonated mol-ecule indicate the
conformation is stabilized by 0.0428 eV
, with no strongly preferred conformation in uniform dielectric, to provide support to the notion that this cation could function as a mol-ecular switch
deprotonation.</abstract><cop>England</cop><pub>International Union of Crystallography</pub><pmid>38845718</pmid><doi>10.1107/S2056989024003955</doi><tpages>5</tpages><oa>free_for_read</oa></addata></record> |
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subjects | Research Communications |
title | Bis(2-chloro- N , N -di-methyl-ethan-1-aminium) tetra-chlorido-cobaltate(II) and tetra-chlorido-zincate(II) |
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