Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.
Identifieur interne : 000100 ( PubMed/Checkpoint ); précédent : 000099; suivant : 000101Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.
Auteurs : Yanqiu Yang [République populaire de Chine] ; Yu Fang ; Jun Liu ; Shiyuan Hu ; Sheng Hu ; Liang Yang ; Dawei Wang ; Huabei Zhang ; Shunzhong LuoSource :
- Journal of molecular modeling [ 0948-5023 ] ; 2015.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Americium, Coordination Complexes, Europium, Phenanthrolines, Terbium, Thulium, Triazines.
- Hydrophobic and Hydrophilic Interactions, Kinetics, Ligands, Models, Molecular, Quantum Theory, Thermodynamics.
Abstract
Extraction complexes of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands have been studied, primarily using density functional theory (DFT). The same accuracies and optimized structural geometries were obtained whether optimization of the [ML2(NO3)](2+) complexes was performed at the B3LYP/6-31G(d)/RECP or the MP2/6-31G(d)/RECP level of theory. Calculations carried out at the B3LYP/6-311G(d, p)/RECP level of theory indicated that solvation does not favor the formation of these complexes. Moreover, the ΔGg and ΔGsolv values for the reactions leading to the formation of [LnL2(NO3)](2+) complexes were seen to decrease with increasing atomic number of the lanthanide (from Eu to Tb to Tm). In addition, when a strongly hydrophobic benzo[e][1,2,4]triazine group was created in each ligand, ligand selectivity for actinides/lanthanides in acidic media improved. Even greater ligand selectivity for actinides/lanthanides in acidic media was obtained when a 5,6-diphenyl-1,2,4-triazine group was created in each ligand instead of a benzo[e][1,2,4]triazine group. Vibrational analysis and NMR spectroscopic analysis were also performed on all of the studied ligands and the metal complexes that included them. Further in-depth investigations should be undertaken in this field.
DOI: 10.1007/s00894-015-2721-2
PubMed: 26141789
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Liu</name></author><author><name sortKey="Hu, Shiyuan" sort="Hu, Shiyuan" uniqKey="Hu S" first="Shiyuan" last="Hu">Shiyuan Hu</name></author><author><name sortKey="Hu, Sheng" sort="Hu, Sheng" uniqKey="Hu S" first="Sheng" last="Hu">Sheng Hu</name></author><author><name sortKey="Yang, Liang" sort="Yang, Liang" uniqKey="Yang L" first="Liang" last="Yang">Liang Yang</name></author><author><name sortKey="Wang, Dawei" sort="Wang, Dawei" uniqKey="Wang D" first="Dawei" last="Wang">Dawei Wang</name></author><author><name sortKey="Zhang, Huabei" sort="Zhang, Huabei" uniqKey="Zhang H" first="Huabei" last="Zhang">Huabei Zhang</name></author><author><name sortKey="Luo, Shunzhong" sort="Luo, Shunzhong" uniqKey="Luo S" first="Shunzhong" last="Luo">Shunzhong Luo</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2015">2015</date><idno type="doi">10.1007/s00894-015-2721-2</idno><idno type="RBID">pubmed:26141789</idno><idno type="pmid">26141789</idno><idno 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populaire de Chine</country><wicri:regionArea>Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, Sichuan, 621900</wicri:regionArea><wicri:noRegion>621900</wicri:noRegion></affiliation></author><author><name sortKey="Fang, Yu" sort="Fang, Yu" uniqKey="Fang Y" first="Yu" last="Fang">Yu Fang</name></author><author><name sortKey="Liu, Jun" sort="Liu, Jun" uniqKey="Liu J" first="Jun" last="Liu">Jun Liu</name></author><author><name sortKey="Hu, Shiyuan" sort="Hu, Shiyuan" uniqKey="Hu S" first="Shiyuan" last="Hu">Shiyuan Hu</name></author><author><name sortKey="Hu, Sheng" sort="Hu, Sheng" uniqKey="Hu S" first="Sheng" last="Hu">Sheng Hu</name></author><author><name sortKey="Yang, Liang" sort="Yang, Liang" uniqKey="Yang L" first="Liang" last="Yang">Liang Yang</name></author><author><name sortKey="Wang, Dawei" sort="Wang, Dawei" uniqKey="Wang D" first="Dawei" last="Wang">Dawei Wang</name></author><author><name sortKey="Zhang, Huabei" sort="Zhang, Huabei" uniqKey="Zhang H" first="Huabei" last="Zhang">Huabei Zhang</name></author><author><name sortKey="Luo, Shunzhong" sort="Luo, Shunzhong" uniqKey="Luo S" first="Shunzhong" last="Luo">Shunzhong Luo</name></author></analytic><series><title level="j">Journal of molecular modeling</title><idno type="eISSN">0948-5023</idno><imprint><date when="2015" type="published">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Americium (chemistry)</term><term>Coordination Complexes (chemistry)</term><term>Europium (chemistry)</term><term>Hydrophobic and Hydrophilic Interactions</term><term>Kinetics</term><term>Ligands</term><term>Models, Molecular</term><term>Phenanthrolines (chemistry)</term><term>Quantum Theory</term><term>Terbium (chemistry)</term><term>Thermodynamics</term><term>Thulium (chemistry)</term><term>Triazines (chemistry)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Américium ()</term><term>Cinétique</term><term>Complexes de coordination ()</term><term>Europium ()</term><term>Interactions hydrophobes et hydrophiles</term><term>Ligands</term><term>Modèles moléculaires</term><term>Phénanthrolines ()</term><term>Terbium ()</term><term>Thermodynamique</term><term>Thulium ()</term><term>Théorie quantique</term><term>Triazines ()</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Americium</term><term>Coordination Complexes</term><term>Europium</term><term>Phenanthrolines</term><term>Terbium</term><term>Thulium</term><term>Triazines</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Hydrophobic and Hydrophilic Interactions</term><term>Kinetics</term><term>Ligands</term><term>Models, Molecular</term><term>Quantum Theory</term><term>Thermodynamics</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Américium</term><term>Cinétique</term><term>Complexes de coordination</term><term>Europium</term><term>Interactions hydrophobes et hydrophiles</term><term>Ligands</term><term>Modèles moléculaires</term><term>Phénanthrolines</term><term>Terbium</term><term>Thermodynamique</term><term>Thulium</term><term>Théorie quantique</term><term>Triazines</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Extraction complexes of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands have been studied, primarily using density functional theory (DFT). The same accuracies and optimized structural geometries were obtained whether optimization of the [ML2(NO3)](2+) complexes was performed at the B3LYP/6-31G(d)/RECP or the MP2/6-31G(d)/RECP level of theory. Calculations carried out at the B3LYP/6-311G(d, p)/RECP level of theory indicated that solvation does not favor the formation of these complexes. Moreover, the ΔGg and ΔGsolv values for the reactions leading to the formation of [LnL2(NO3)](2+) complexes were seen to decrease with increasing atomic number of the lanthanide (from Eu to Tb to Tm). In addition, when a strongly hydrophobic benzo[e][1,2,4]triazine group was created in each ligand, ligand selectivity for actinides/lanthanides in acidic media improved. Even greater ligand selectivity for actinides/lanthanides in acidic media was obtained when a 5,6-diphenyl-1,2,4-triazine group was created in each ligand instead of a benzo[e][1,2,4]triazine group. Vibrational analysis and NMR spectroscopic analysis were also performed on all of the studied ligands and the metal complexes that included them. Further in-depth investigations should be undertaken in this field.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">26141789</PMID><DateCreated><Year>2015</Year><Month>07</Month><Day>06</Day></DateCreated><DateCompleted><Year>2016</Year><Month>03</Month><Day>25</Day></DateCompleted><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">0948-5023</ISSN><JournalIssue CitedMedium="Internet"><Volume>21</Volume><Issue>7</Issue><PubDate><Year>2015</Year><Month>Jul</Month></PubDate></JournalIssue><Title>Journal of molecular modeling</Title><ISOAbbreviation>J Mol Model</ISOAbbreviation></Journal><ArticleTitle>Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.</ArticleTitle><Pagination><MedlinePgn>185</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1007/s00894-015-2721-2</ELocationID><Abstract><AbstractText>Extraction complexes of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands have been studied, primarily using density functional theory (DFT). The same accuracies and optimized structural geometries were obtained whether optimization of the [ML2(NO3)](2+) complexes was performed at the B3LYP/6-31G(d)/RECP or the MP2/6-31G(d)/RECP level of theory. Calculations carried out at the B3LYP/6-311G(d, p)/RECP level of theory indicated that solvation does not favor the formation of these complexes. Moreover, the ΔGg and ΔGsolv values for the reactions leading to the formation of [LnL2(NO3)](2+) complexes were seen to decrease with increasing atomic number of the lanthanide (from Eu to Tb to Tm). In addition, when a strongly hydrophobic benzo[e][1,2,4]triazine group was created in each ligand, ligand selectivity for actinides/lanthanides in acidic media improved. Even greater ligand selectivity for actinides/lanthanides in acidic media was obtained when a 5,6-diphenyl-1,2,4-triazine group was created in each ligand instead of a benzo[e][1,2,4]triazine group. Vibrational analysis and NMR spectroscopic analysis were also performed on all of the studied ligands and the metal complexes that included them. Further in-depth investigations should be undertaken in this field.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Yang</LastName><ForeName>Yanqiu</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, Sichuan, 621900, China.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Fang</LastName><ForeName>Yu</ForeName><Initials>Y</Initials></Author><Author ValidYN="Y"><LastName>Liu</LastName><ForeName>Jun</ForeName><Initials>J</Initials></Author><Author ValidYN="Y"><LastName>Hu</LastName><ForeName>Shiyuan</ForeName><Initials>S</Initials></Author><Author ValidYN="Y"><LastName>Hu</LastName><ForeName>Sheng</ForeName><Initials>S</Initials></Author><Author ValidYN="Y"><LastName>Yang</LastName><ForeName>Liang</ForeName><Initials>L</Initials></Author><Author ValidYN="Y"><LastName>Wang</LastName><ForeName>Dawei</ForeName><Initials>D</Initials></Author><Author ValidYN="Y"><LastName>Zhang</LastName><ForeName>Huabei</ForeName><Initials>H</Initials></Author><Author ValidYN="Y"><LastName>Luo</LastName><ForeName>Shunzhong</ForeName><Initials>S</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType><PublicationType UI="D013485">Research Support, Non-U.S. Gov't</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2015</Year><Month>07</Month><Day>04</Day></ArticleDate></Article><MedlineJournalInfo><Country>Germany</Country><MedlineTA>J Mol Model</MedlineTA><NlmUniqueID>9806569</NlmUniqueID><ISSNLinking>0948-5023</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D056831">Coordination 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UI="C025205">1,10-phenanthroline</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N" UI="D000576">Americium</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D056831">Coordination Complexes</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D005063">Europium</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D057927">Hydrophobic and Hydrophilic Interactions</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D007700">Kinetics</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D008024">Ligands</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D008958">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D010618">Phenanthrolines</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D011789">Quantum Theory</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D013725">Terbium</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D013816">Thermodynamics</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D013932">Thulium</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D014227">Triazines</DescriptorName><QualifierName MajorTopicYN="N" UI="Q000737">chemistry</QualifierName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2014</Year><Month>12</Month><Day>13</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2015</Year><Month>6</Month><Day>1</Day></PubMedPubDate><PubMedPubDate PubStatus="aheadofprint"><Year>2015</Year><Month>7</Month><Day>4</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2015</Year><Month>7</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2015</Year><Month>7</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>3</Month><Day>26</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1007/s00894-015-2721-2</ArticleId><ArticleId IdType="pubmed">26141789</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>République populaire de Chine</li></country></list><tree><noCountry><name sortKey="Fang, Yu" sort="Fang, Yu" uniqKey="Fang Y" first="Yu" last="Fang">Yu Fang</name><name sortKey="Hu, Sheng" sort="Hu, Sheng" uniqKey="Hu S" first="Sheng" last="Hu">Sheng Hu</name><name sortKey="Hu, Shiyuan" sort="Hu, Shiyuan" uniqKey="Hu S" first="Shiyuan" last="Hu">Shiyuan Hu</name><name sortKey="Liu, Jun" sort="Liu, Jun" uniqKey="Liu J" first="Jun" last="Liu">Jun Liu</name><name sortKey="Luo, Shunzhong" sort="Luo, Shunzhong" uniqKey="Luo S" first="Shunzhong" last="Luo">Shunzhong Luo</name><name sortKey="Wang, Dawei" sort="Wang, Dawei" uniqKey="Wang D" first="Dawei" last="Wang">Dawei Wang</name><name sortKey="Yang, Liang" sort="Yang, Liang" uniqKey="Yang L" first="Liang" last="Yang">Liang Yang</name><name sortKey="Zhang, Huabei" sort="Zhang, Huabei" uniqKey="Zhang H" first="Huabei" last="Zhang">Huabei Zhang</name></noCountry><country name="République populaire de Chine"><noRegion><name sortKey="Yang, Yanqiu" sort="Yang, Yanqiu" uniqKey="Yang Y" first="Yanqiu" last="Yang">Yanqiu Yang</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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