Electronic structure and coordination chemistry of phenanthridine ligand in first‐row transition metal complexes: A DFT study
Identifieur interne : 000311 ( Main/Exploration ); précédent : 000310; suivant : 000312Electronic structure and coordination chemistry of phenanthridine ligand in first‐row transition metal complexes: A DFT study
Auteurs : Akila Benmachiche [Algérie] ; Saber-Mustapha Zendaoui [Algérie] ; Salah-Eddine Bouaoud [Algérie] ; Bachir Zouchoune [Algérie]Source :
- International Journal of Quantum Chemistry [ 0020-7608 ] ; 2013-04-05.
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Abstract
The geometric parameters, electronic structures, and haptotropic migration of a series of hypothetical compounds of general formula CpM(C13H9N) and (CO)3M(C13H9N) (M = fist row transition metal, Cp = C5H5, and C13H9N = phenanthridine ligand) are investigated by means of the density functional theory. The phenanthridine ligand can bind to the metal through η1 to η6 coordination mode, in agreement with the electron count and the nature of the metal, showing its capability to adapt itself to the electronic demand of the metal as well as to the polycyclic aromatic hydrocarbons. In the investigated species, the most favored closed‐shell count is 18‐electron except for the Ti and V models which are deficient open‐shell 16‐electron configuration. This study has shown the difference in coordination ability of this heteropolycyclic ligand: the coordination of the central C5N ring is less favored than the terminal C6 rings, in agreement with the π‐electron density localization. Most of the investigated complexes are expected to exhibit a rich fluxional behavior. This flexibility favors the possibility for the existence of several isomers as well as their interconversion through haptotropic shifts. © 2012 Wiley Periodicals, Inc.
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DOI: 10.1002/qua.24071
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Quantum Chem.</title><idno type="ISSN">0020-7608</idno><idno type="eISSN">1097-461X</idno><imprint><publisher>Wiley Subscription Services, Inc., A Wiley Company</publisher><pubPlace>Hoboken</pubPlace><date type="published" when="2013-04-05">2013-04-05</date><biblScope unit="volume">113</biblScope><biblScope unit="issue">7</biblScope><biblScope unit="page" from="985">985</biblScope><biblScope unit="page" to="996">996</biblScope></imprint><idno type="ISSN">0020-7608</idno></series><idno type="istex">73854643AA31102BCDBF147A5EB33479DBF81664</idno><idno type="DOI">10.1002/qua.24071</idno><idno type="ArticleID">QUA24071</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0020-7608</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>bonding analysis</term><term>coordination chemistry haptotropic migration</term><term>density functional theory</term><term>electronic structure</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The geometric parameters, electronic structures, and haptotropic migration of a series of hypothetical compounds of general formula CpM(C13H9N) and (CO)3M(C13H9N) (M = fist row transition metal, Cp = C5H5, and C13H9N = phenanthridine ligand) are investigated by means of the density functional theory. The phenanthridine ligand can bind to the metal through η1 to η6 coordination mode, in agreement with the electron count and the nature of the metal, showing its capability to adapt itself to the electronic demand of the metal as well as to the polycyclic aromatic hydrocarbons. In the investigated species, the most favored closed‐shell count is 18‐electron except for the Ti and V models which are deficient open‐shell 16‐electron configuration. This study has shown the difference in coordination ability of this heteropolycyclic ligand: the coordination of the central C5N ring is less favored than the terminal C6 rings, in agreement with the π‐electron density localization. Most of the investigated complexes are expected to exhibit a rich fluxional behavior. This flexibility favors the possibility for the existence of several isomers as well as their interconversion through haptotropic shifts. © 2012 Wiley Periodicals, Inc.</div></front></TEI><affiliations><list><country><li>Algérie</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Benmachiche, Akila" sort="Benmachiche, Akila" uniqKey="Benmachiche A" first="Akila" last="Benmachiche">Akila Benmachiche</name></noRegion><name sortKey="Bouaoud, Salah Ddine" sort="Bouaoud, Salah Ddine" uniqKey="Bouaoud S" first="Salah-Eddine" last="Bouaoud">Salah-Eddine Bouaoud</name><name sortKey="Zendaoui, Saber Ustapha" sort="Zendaoui, Saber Ustapha" uniqKey="Zendaoui S" first="Saber-Mustapha" last="Zendaoui">Saber-Mustapha Zendaoui</name><name sortKey="Zouchoune, Bachir" sort="Zouchoune, Bachir" uniqKey="Zouchoune B" first="Bachir" last="Zouchoune">Bachir Zouchoune</name><name sortKey="Zouchoune, Bachir" sort="Zouchoune, Bachir" uniqKey="Zouchoune B" first="Bachir" last="Zouchoune">Bachir Zouchoune</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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