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First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation
A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([ 20 ]AneN 4 O 4 ) coordinated to Fe 2+ , Co 2+ , Ni 2+ , Ru 2+ , Rh 2+ , and Pd 2+ transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C s symmetry w...
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| Published in: | Journal of molecular modeling 2012-07, Vol.18 (7), p.3243-3253 |
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| Main Authors: | , , , , , , , |
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| creator | Lima, Francisco C. A. Viana, Rommel B. da Silva, Thais T. Wardell, Solange M. S. V. do Filho, Armando P. Nascimento Carneiro, José Walkimar M. Comar Jr, Moacyr da Silva, Albérico B. F. |
| description | A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([
20
]AneN
4
O
4
) coordinated to Fe
2+
, Co
2+
, Ni
2+
, Ru
2+
, Rh
2+
, and Pd
2+
transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C
s
symmetry with the metal ions coordinated either to nitrogen (
1a
) or oxygen atoms (
1b
). For all the cases performed in this work,
1a
was always more stable than
1b
. Considering each row it is possible to see that the binding energy increases with the atomic number. The M
2+
cation binding energies increase in the following order: Fe
2+
|
| doi_str_mv | 10.1007/s00894-011-1323-x |
| format | article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1022258175</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1022258175</sourcerecordid><originalsourceid>FETCH-LOGICAL-c344t-ec8e1546550d2d76724d8baa9f04d7278b4f5e894eac2fe62d5da7085968dc603</originalsourceid><addsrcrecordid>eNp9kEFP3DAQha2qCFaUH8Cl8rEXw9ixE6e3inYBCYkLnK1Ze9IGJfHWTtTd_vp6tdAjpznMe5_0PsYuJVxJgOY6A9hWC5BSyEpVYveBraDVVhhQ1Ue2krUEoVoNZ-wi5xcAkMrURqlTdqaU0m2j7YrFdZ_yLDhOgWfycQoixT98Tjjlfu7jxEeaceBxhwL_Ih_Rp-j3fug993HcDrSj_JUj_75-4nlewp7HrtB49DP-opBKt1C7mEY84D6xkw6HTBev95w9r3883dyJh8fb-5tvD8JXWs-CvCVpdG0MBBWaulE62A1i24EOjWrsRneGyn5CrzqqVTABG7CmrW3wNVTn7MuRu03x90J5dmOfPQ0DThSX7CQUB8bKxpSoPEbLspwTdW6b-hHTvoTcQbU7qnZFtTuodrvS-fyKXzYjhf-NN7EloI6BXF7TT0ruJS5pKpPfof4DuS2KcA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1022258175</pqid></control><display><type>article</type><title>First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation</title><source>Springer Nature</source><creator>Lima, Francisco C. A. ; Viana, Rommel B. ; da Silva, Thais T. ; Wardell, Solange M. S. V. ; do Filho, Armando P. Nascimento ; Carneiro, José Walkimar M. ; Comar Jr, Moacyr ; da Silva, Albérico B. F.</creator><creatorcontrib>Lima, Francisco C. A. ; Viana, Rommel B. ; da Silva, Thais T. ; Wardell, Solange M. S. V. ; do Filho, Armando P. Nascimento ; Carneiro, José Walkimar M. ; Comar Jr, Moacyr ; da Silva, Albérico B. F.</creatorcontrib><description>A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([
20
]AneN
4
O
4
) coordinated to Fe
2+
, Co
2+
, Ni
2+
, Ru
2+
, Rh
2+
, and Pd
2+
transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C
s
symmetry with the metal ions coordinated either to nitrogen (
1a
) or oxygen atoms (
1b
). For all the cases performed in this work,
1a
was always more stable than
1b
. Considering each row it is possible to see that the binding energy increases with the atomic number. The M
2+
cation binding energies increase in the following order: Fe
2+
< Ru
2+
< Co
2+
< Ni
2+
< Rh
2+
< Pd
2+
. In addition, it was observed the preference of Pd
2+
and Rh
2+
complexes for a tetrahedral arrangement, while Fe
2+
, Ru
2+
, Co
2+
, Ni
2+
complexes had a preference for the octahedral arrangement. From the orbital representation results, it was seen that
1b
unsymmetrical orbitals may influence the susceptibility over metal ions orientation toward heteroatoms orbitals.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-011-1323-x</identifier><identifier>PMID: 22249748</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer-Verlag</publisher><subject>Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Coordination Complexes - chemistry ; Ions - chemistry ; Ligands ; Macrocyclic Compounds - chemistry ; Models, Molecular ; Molecular Medicine ; Original Paper ; Theoretical and Computational Chemistry ; Transition Elements - chemistry</subject><ispartof>Journal of molecular modeling, 2012-07, Vol.18 (7), p.3243-3253</ispartof><rights>Springer-Verlag 2012</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c344t-ec8e1546550d2d76724d8baa9f04d7278b4f5e894eac2fe62d5da7085968dc603</citedby><cites>FETCH-LOGICAL-c344t-ec8e1546550d2d76724d8baa9f04d7278b4f5e894eac2fe62d5da7085968dc603</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22249748$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Lima, Francisco C. A.</creatorcontrib><creatorcontrib>Viana, Rommel B.</creatorcontrib><creatorcontrib>da Silva, Thais T.</creatorcontrib><creatorcontrib>Wardell, Solange M. S. V.</creatorcontrib><creatorcontrib>do Filho, Armando P. Nascimento</creatorcontrib><creatorcontrib>Carneiro, José Walkimar M.</creatorcontrib><creatorcontrib>Comar Jr, Moacyr</creatorcontrib><creatorcontrib>da Silva, Albérico B. F.</creatorcontrib><title>First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([
20
]AneN
4
O
4
) coordinated to Fe
2+
, Co
2+
, Ni
2+
, Ru
2+
, Rh
2+
, and Pd
2+
transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C
s
symmetry with the metal ions coordinated either to nitrogen (
1a
) or oxygen atoms (
1b
). For all the cases performed in this work,
1a
was always more stable than
1b
. Considering each row it is possible to see that the binding energy increases with the atomic number. The M
2+
cation binding energies increase in the following order: Fe
2+
< Ru
2+
< Co
2+
< Ni
2+
< Rh
2+
< Pd
2+
. In addition, it was observed the preference of Pd
2+
and Rh
2+
complexes for a tetrahedral arrangement, while Fe
2+
, Ru
2+
, Co
2+
, Ni
2+
complexes had a preference for the octahedral arrangement. From the orbital representation results, it was seen that
1b
unsymmetrical orbitals may influence the susceptibility over metal ions orientation toward heteroatoms orbitals.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Coordination Complexes - chemistry</subject><subject>Ions - chemistry</subject><subject>Ligands</subject><subject>Macrocyclic Compounds - chemistry</subject><subject>Models, Molecular</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Theoretical and Computational Chemistry</subject><subject>Transition Elements - chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNp9kEFP3DAQha2qCFaUH8Cl8rEXw9ixE6e3inYBCYkLnK1Ze9IGJfHWTtTd_vp6tdAjpznMe5_0PsYuJVxJgOY6A9hWC5BSyEpVYveBraDVVhhQ1Ue2krUEoVoNZ-wi5xcAkMrURqlTdqaU0m2j7YrFdZ_yLDhOgWfycQoixT98Tjjlfu7jxEeaceBxhwL_Ih_Rp-j3fug993HcDrSj_JUj_75-4nlewp7HrtB49DP-opBKt1C7mEY84D6xkw6HTBev95w9r3883dyJh8fb-5tvD8JXWs-CvCVpdG0MBBWaulE62A1i24EOjWrsRneGyn5CrzqqVTABG7CmrW3wNVTn7MuRu03x90J5dmOfPQ0DThSX7CQUB8bKxpSoPEbLspwTdW6b-hHTvoTcQbU7qnZFtTuodrvS-fyKXzYjhf-NN7EloI6BXF7TT0ruJS5pKpPfof4DuS2KcA</recordid><startdate>20120701</startdate><enddate>20120701</enddate><creator>Lima, Francisco C. A.</creator><creator>Viana, Rommel B.</creator><creator>da Silva, Thais T.</creator><creator>Wardell, Solange M. S. V.</creator><creator>do Filho, Armando P. Nascimento</creator><creator>Carneiro, José Walkimar M.</creator><creator>Comar Jr, Moacyr</creator><creator>da Silva, Albérico B. F.</creator><general>Springer-Verlag</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20120701</creationdate><title>First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation</title><author>Lima, Francisco C. A. ; Viana, Rommel B. ; da Silva, Thais T. ; Wardell, Solange M. S. V. ; do Filho, Armando P. Nascimento ; Carneiro, José Walkimar M. ; Comar Jr, Moacyr ; da Silva, Albérico B. F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c344t-ec8e1546550d2d76724d8baa9f04d7278b4f5e894eac2fe62d5da7085968dc603</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Coordination Complexes - chemistry</topic><topic>Ions - chemistry</topic><topic>Ligands</topic><topic>Macrocyclic Compounds - chemistry</topic><topic>Models, Molecular</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Theoretical and Computational Chemistry</topic><topic>Transition Elements - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lima, Francisco C. A.</creatorcontrib><creatorcontrib>Viana, Rommel B.</creatorcontrib><creatorcontrib>da Silva, Thais T.</creatorcontrib><creatorcontrib>Wardell, Solange M. S. V.</creatorcontrib><creatorcontrib>do Filho, Armando P. Nascimento</creatorcontrib><creatorcontrib>Carneiro, José Walkimar M.</creatorcontrib><creatorcontrib>Comar Jr, Moacyr</creatorcontrib><creatorcontrib>da Silva, Albérico B. F.</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lima, Francisco C. A.</au><au>Viana, Rommel B.</au><au>da Silva, Thais T.</au><au>Wardell, Solange M. S. V.</au><au>do Filho, Armando P. Nascimento</au><au>Carneiro, José Walkimar M.</au><au>Comar Jr, Moacyr</au><au>da Silva, Albérico B. F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2012-07-01</date><risdate>2012</risdate><volume>18</volume><issue>7</issue><spage>3243</spage><epage>3253</epage><pages>3243-3253</pages><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>A theoretical study of structures of the 1,7,1 l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([
20
]AneN
4
O
4
) coordinated to Fe
2+
, Co
2+
, Ni
2+
, Ru
2+
, Rh
2+
, and Pd
2+
transition metals ions was carried out with the DFT/B3LYP method. Complexes were fully optimized in C
s
symmetry with the metal ions coordinated either to nitrogen (
1a
) or oxygen atoms (
1b
). For all the cases performed in this work,
1a
was always more stable than
1b
. Considering each row it is possible to see that the binding energy increases with the atomic number. The M
2+
cation binding energies increase in the following order: Fe
2+
< Ru
2+
< Co
2+
< Ni
2+
< Rh
2+
< Pd
2+
. In addition, it was observed the preference of Pd
2+
and Rh
2+
complexes for a tetrahedral arrangement, while Fe
2+
, Ru
2+
, Co
2+
, Ni
2+
complexes had a preference for the octahedral arrangement. From the orbital representation results, it was seen that
1b
unsymmetrical orbitals may influence the susceptibility over metal ions orientation toward heteroatoms orbitals.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer-Verlag</pub><pmid>22249748</pmid><doi>10.1007/s00894-011-1323-x</doi><tpages>11</tpages></addata></record> |
| fulltext | fulltext |
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| ispartof | Journal of molecular modeling, 2012-07, Vol.18 (7), p.3243-3253 |
| issn | 1610-2940 0948-5023 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1022258175 |
| source | Springer Nature |
| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Coordination Complexes - chemistry Ions - chemistry Ligands Macrocyclic Compounds - chemistry Models, Molecular Molecular Medicine Original Paper Theoretical and Computational Chemistry Transition Elements - chemistry |
| title | First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation |
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