Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using (25)Mg and (43)Ca solid-state NMR: a DFT study.
Identifieur interne : 000976 ( PubMed/Checkpoint ); précédent : 000975; suivant : 000977Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using (25)Mg and (43)Ca solid-state NMR: a DFT study.
Auteurs : Christel Gervais [France] ; Cameron Jones [Australie] ; Christian Bonhomme [France] ; Danielle Laurencin [France]Source :
- Acta crystallographica. Section C, Structural chemistry [ 2053-2296 ] ; 2017.
Abstract
With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like (25)Mg and (43)Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the (25)Mg and (43)Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.
DOI: 10.1107/S205322961601929X
PubMed: 28257015
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E. Bataillon, 34095 Montpellier Cedex 05, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Institut Charles Gerhardt de Montpellier, UMR5253, CNRS UM ENSCM, CC1701, Pl. E. Bataillon, 34095 Montpellier Cedex 05</wicri:regionArea><wicri:noRegion>34095 Montpellier Cedex 05</wicri:noRegion><wicri:noRegion>34095 Montpellier Cedex 05</wicri:noRegion></affiliation></author></analytic><series><title level="j">Acta crystallographica. Section C, Structural chemistry</title><idno type="eISSN">2053-2296</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like (25)Mg and (43)Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the (25)Mg and (43)Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.</div></front></TEI><pubmed><MedlineCitation Status="In-Data-Review" Owner="NLM"><PMID Version="1">28257015</PMID><DateCreated><Year>2017</Year><Month>03</Month><Day>03</Day></DateCreated><DateRevised><Year>2017</Year><Month>03</Month><Day>03</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">2053-2296</ISSN><JournalIssue CitedMedium="Internet"><Volume>73</Volume><Issue>Pt 3</Issue><PubDate><Year>2017</Year><Month>Mar</Month><Day>01</Day></PubDate></JournalIssue><Title>Acta crystallographica. Section C, Structural chemistry</Title><ISOAbbreviation>Acta Crystallogr C Struct Chem</ISOAbbreviation></Journal><ArticleTitle>Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using (25)Mg and (43)Ca solid-state NMR: a DFT study.</ArticleTitle><Pagination><MedlinePgn>208-218</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1107/S205322961601929X</ELocationID><Abstract><AbstractText>With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like (25)Mg and (43)Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the (25)Mg and (43)Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Gervais</LastName><ForeName>Christel</ForeName><Initials>C</Initials><AffiliationInfo><Affiliation>Sorbonne Universités, UPMC - Paris 06, Collège de France, UMR CNRS 7574, Laboratoire de Chimie de la Matière Condensée de Paris, 4 place Jussieu, 75252 Paris Cedex 05, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Jones</LastName><ForeName>Cameron</ForeName><Initials>C</Initials><AffiliationInfo><Affiliation>School of Chemistry, Monash University, PO Box 23, Victoria 3800, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Bonhomme</LastName><ForeName>Christian</ForeName><Initials>C</Initials><AffiliationInfo><Affiliation>Sorbonne Universités, UPMC - Paris 06, Collège de France, UMR CNRS 7574, Laboratoire de Chimie de la Matière Condensée de Paris, 4 place Jussieu, 75252 Paris Cedex 05, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Laurencin</LastName><ForeName>Danielle</ForeName><Initials>D</Initials><AffiliationInfo><Affiliation>Institut Charles Gerhardt de Montpellier, UMR5253, CNRS UM ENSCM, CC1701, Pl. E. Bataillon, 34095 Montpellier Cedex 05, France.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2017</Year><Month>02</Month><Day>06</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Acta Crystallogr C Struct Chem</MedlineTA><NlmUniqueID>101620313</NlmUniqueID><ISSNLinking>2053-2296</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">25Mg</Keyword><Keyword MajorTopicYN="N">43Ca</Keyword><Keyword MajorTopicYN="N">DFT</Keyword><Keyword MajorTopicYN="N">GIPAW</Keyword><Keyword MajorTopicYN="N">NMR crystallography</Keyword><Keyword MajorTopicYN="N">computational chemistry</Keyword><Keyword MajorTopicYN="N">organo-complexes</Keyword><Keyword MajorTopicYN="N">solid-state NMR</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2016</Year><Month>09</Month><Day>19</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2016</Year><Month>12</Month><Day>02</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2017</Year><Month>3</Month><Day>4</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2017</Year><Month>3</Month><Day>4</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2017</Year><Month>3</Month><Day>4</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">28257015</ArticleId><ArticleId IdType="pii">S205322961601929X</ArticleId><ArticleId IdType="doi">10.1107/S205322961601929X</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Australie</li><li>France</li></country><region><li>Île-de-France</li></region><settlement><li>Paris</li></settlement></list><tree><country name="France"><region name="Île-de-France"><name sortKey="Gervais, Christel" sort="Gervais, Christel" uniqKey="Gervais C" first="Christel" last="Gervais">Christel Gervais</name></region><name sortKey="Bonhomme, Christian" sort="Bonhomme, Christian" uniqKey="Bonhomme C" first="Christian" last="Bonhomme">Christian Bonhomme</name><name sortKey="Laurencin, Danielle" sort="Laurencin, Danielle" uniqKey="Laurencin D" first="Danielle" last="Laurencin">Danielle Laurencin</name></country><country name="Australie"><noRegion><name sortKey="Jones, Cameron" sort="Jones, Cameron" uniqKey="Jones C" first="Cameron" last="Jones">Cameron Jones</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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