Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex
Identifieur interne : 001396 ( Main/Exploration ); précédent : 001395; suivant : 001397Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex
Auteurs : Sladjana B. Novakovi [Maroc] ; Goran A. Bogdanovi [Maroc, France] ; Bernard Fraisse [Maroc] ; Nour Eddine Ghermani [Maroc] ; Nouzha Bouhmaida [Maroc] ; Anne Spasojevi De Biré [Maroc, France]Source :
- The Journal of Physical Chemistry A [ 1089-5639 ] ; 2007.
Abstract
The experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)2](NO3)2,was studied. The Hansen−Coppens multipole model was used to extract the electron density from high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge transfer between the anionic and the cationic parts of the complex. Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn was found unperturbed, and only the 4s shell was engaged in the metal−ligand interaction. Topological properties of both electron density and electrostatic potential, including kinetic and potential energy densities, and atomic charges were reported to quantify a metal−ligand complex with particular Zn−S and Zn−N bonds and hydrogen-bonding features. Chemical activities were screened through the molecular surface on which the three-dimensional electrostatic potential function was projected. The experimental results were compared to those obtained from gas-phase quantum calculations, and a good agreement was reached between these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima corresponding to the nuclear sites were used as indices of the hydrogen-bonding capacity of the thiosemicarbazide ligand.
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DOI: 10.1021/jp075456i
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Bis(thiosemicarbazide)zinc(II) Dinitrate Complex</title><author><name sortKey="Novakovi, Sladjana B" sort="Novakovi, Sladjana B" uniqKey="Novakovi S" first="Sladjana B." last="Novakovi">Sladjana B. Novakovi</name><affiliation wicri:level="4"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratory of Theoretical Physics and Condensed Matter Physics, “VINČA” Institute of Nuclear Sciences,P.O. Box 522, 11001 Belgrade, Serbia, Laboratoire “Structures Propriétés et Modélisation des Solides”,UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes 92295 Châtenay-Malabry Cedex, France,Laboratoire “Physico-Chimie, Pharmacotechnie et Biopharmacie”, UMR CNRS 8612, IFR 141, Faculté dePharmacie, Université Paris-Sud, 5 Rue Jean-Baptiste Clément, 92296 Châtenay-Malabry Cedex, France, andLaboratoire “Sciences des Matériaux”, LSM, Faculté des Sciences Semlalia, Université Cadi Ayyad, BoulevardPrince Moulay Abdallah, BP 2390, 40000 Marrakech</wicri:regionArea><placeName><settlement type="city">Marrakech</settlement><region nuts="2">Marrakech-Tensift-Al Haouz</region></placeName><orgName type="university">Université Paris-Sud</orgName><placeName><settlement type="city">Orsay</settlement><region type="region" nuts="2">Île-de-France</region></placeName></affiliation><affiliation></affiliation></author><author><name sortKey="Bogdanovi, Goran A" sort="Bogdanovi, Goran A" uniqKey="Bogdanovi G" first="Goran A." last="Bogdanovi">Goran A. Bogdanovi</name><affiliation wicri:level="4"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratory of Theoretical Physics and Condensed Matter Physics, “VINČA” Institute of Nuclear Sciences,P.O. Box 522, 11001 Belgrade, Serbia, Laboratoire “Structures Propriétés et Modélisation des Solides”,UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes 92295 Châtenay-Malabry Cedex, France,Laboratoire “Physico-Chimie, Pharmacotechnie et Biopharmacie”, UMR CNRS 8612, IFR 141, Faculté dePharmacie, Université Paris-Sud, 5 Rue Jean-Baptiste Clément, 92296 Châtenay-Malabry Cedex, France, andLaboratoire “Sciences des Matériaux”, LSM, Faculté des Sciences Semlalia, Université Cadi Ayyad, BoulevardPrince Moulay Abdallah, BP 2390, 40000 Marrakech</wicri:regionArea><placeName><settlement type="city">Marrakech</settlement><region nuts="2">Marrakech-Tensift-Al Haouz</region></placeName><orgName type="university">Université Paris-Sud</orgName><placeName><settlement type="city">Orsay</settlement><region type="region" nuts="2">Île-de-France</region></placeName></affiliation><affiliation></affiliation><affiliation wicri:level="1"><country wicri:rule="url">France</country></affiliation></author><author><name sortKey="Fraisse, Bernard" sort="Fraisse, Bernard" uniqKey="Fraisse B" first="Bernard" last="Fraisse">Bernard Fraisse</name><affiliation wicri:level="4"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratory of Theoretical Physics and Condensed Matter Physics, “VINČA” Institute of Nuclear Sciences,P.O. Box 522, 11001 Belgrade, Serbia, Laboratoire “Structures Propriétés et Modélisation des Solides”,UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes 92295 Châtenay-Malabry Cedex, France,Laboratoire “Physico-Chimie, Pharmacotechnie et Biopharmacie”, UMR CNRS 8612, IFR 141, Faculté dePharmacie, Université Paris-Sud, 5 Rue Jean-Baptiste Clément, 92296 Châtenay-Malabry Cedex, France, andLaboratoire “Sciences des Matériaux”, LSM, Faculté des Sciences Semlalia, Université Cadi Ayyad, BoulevardPrince Moulay Abdallah, BP 2390, 40000 Marrakech</wicri:regionArea><placeName><settlement type="city">Marrakech</settlement><region nuts="2">Marrakech-Tensift-Al Haouz</region></placeName><orgName type="university">Université Paris-Sud</orgName><placeName><settlement type="city">Orsay</settlement><region type="region" nuts="2">Île-de-France</region></placeName></affiliation><affiliation></affiliation></author><author><name sortKey="Ghermani, Nour Eddine" sort="Ghermani, Nour Eddine" uniqKey="Ghermani N" first="Nour Eddine" last="Ghermani">Nour Eddine Ghermani</name><affiliation wicri:level="4"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratory of Theoretical Physics and Condensed Matter Physics, “VINČA” Institute of Nuclear Sciences,P.O. Box 522, 11001 Belgrade, Serbia, Laboratoire “Structures Propriétés et Modélisation des Solides”,UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes 92295 Châtenay-Malabry Cedex, France,Laboratoire “Physico-Chimie, Pharmacotechnie et Biopharmacie”, UMR CNRS 8612, IFR 141, Faculté dePharmacie, Université Paris-Sud, 5 Rue Jean-Baptiste Clément, 92296 Châtenay-Malabry Cedex, France, andLaboratoire “Sciences des Matériaux”, LSM, Faculté des Sciences Semlalia, Université Cadi Ayyad, BoulevardPrince Moulay Abdallah, BP 2390, 40000 Marrakech</wicri:regionArea><placeName><settlement type="city">Marrakech</settlement><region nuts="2">Marrakech-Tensift-Al Haouz</region></placeName><orgName type="university">Université Paris-Sud</orgName><placeName><settlement type="city">Orsay</settlement><region type="region" nuts="2">Île-de-France</region></placeName></affiliation><affiliation></affiliation><affiliation></affiliation></author><author><name sortKey="Bouhmaida, Nouzha" sort="Bouhmaida, Nouzha" uniqKey="Bouhmaida N" first="Nouzha" last="Bouhmaida">Nouzha Bouhmaida</name><affiliation wicri:level="4"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratory of Theoretical Physics and Condensed Matter Physics, “VINČA” Institute of Nuclear Sciences,P.O. Box 522, 11001 Belgrade, Serbia, Laboratoire “Structures Propriétés et Modélisation des Solides”,UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes 92295 Châtenay-Malabry Cedex, France,Laboratoire “Physico-Chimie, Pharmacotechnie et Biopharmacie”, UMR CNRS 8612, IFR 141, Faculté dePharmacie, Université Paris-Sud, 5 Rue Jean-Baptiste Clément, 92296 Châtenay-Malabry Cedex, France, andLaboratoire “Sciences des Matériaux”, LSM, Faculté des Sciences Semlalia, Université Cadi Ayyad, BoulevardPrince Moulay Abdallah, BP 2390, 40000 Marrakech</wicri:regionArea><placeName><settlement type="city">Marrakech</settlement><region nuts="2">Marrakech-Tensift-Al Haouz</region></placeName><orgName type="university">Université Paris-Sud</orgName><placeName><settlement type="city">Orsay</settlement><region type="region" nuts="2">Île-de-France</region></placeName></affiliation><affiliation></affiliation></author><author><name sortKey="Spasojevi De Bire, Anne" sort="Spasojevi De Bire, Anne" uniqKey="Spasojevi De Bire A" first="Anne" last="Spasojevi De Biré">Anne Spasojevi De Biré</name><affiliation wicri:level="4"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratory of Theoretical Physics and Condensed Matter Physics, “VINČA” Institute of Nuclear Sciences,P.O. Box 522, 11001 Belgrade, Serbia, Laboratoire “Structures Propriétés et Modélisation des Solides”,UMR CNRS 8580, Ecole Centrale Paris, Grande Voie des Vignes 92295 Châtenay-Malabry Cedex, France,Laboratoire “Physico-Chimie, Pharmacotechnie et Biopharmacie”, UMR CNRS 8612, IFR 141, Faculté dePharmacie, Université Paris-Sud, 5 Rue Jean-Baptiste Clément, 92296 Châtenay-Malabry Cedex, France, andLaboratoire “Sciences des Matériaux”, LSM, Faculté des Sciences Semlalia, Université Cadi Ayyad, BoulevardPrince Moulay Abdallah, BP 2390, 40000 Marrakech</wicri:regionArea><placeName><settlement type="city">Marrakech</settlement><region nuts="2">Marrakech-Tensift-Al Haouz</region></placeName><orgName type="university">Université Paris-Sud</orgName><placeName><settlement type="city">Orsay</settlement><region type="region" nuts="2">Île-de-France</region></placeName></affiliation><affiliation></affiliation><affiliation wicri:level="1"><country wicri:rule="url">France</country></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">The Journal of Physical Chemistry A</title><title level="j" type="abbrev">J. Phys. Chem. A</title><idno type="ISSN">1089-5639</idno><idno type="eISSN">1520-5215</idno><imprint><publisher>American Chemical Society</publisher><date type="e-published" when="2007-12-01">2007</date><date when="2007-12-27">2007</date><biblScope unit="vol">111</biblScope><biblScope unit="issue">51</biblScope><biblScope unit="page" from="13492">13492</biblScope><biblScope unit="page" to="13505">13505</biblScope></imprint><idno type="ISSN">1089-5639</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1089-5639</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract">The experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)2](NO3)2,was studied. The Hansen−Coppens multipole model was used to extract the electron density from high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge transfer between the anionic and the cationic parts of the complex. Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn was found unperturbed, and only the 4s shell was engaged in the metal−ligand interaction. Topological properties of both electron density and electrostatic potential, including kinetic and potential energy densities, and atomic charges were reported to quantify a metal−ligand complex with particular Zn−S and Zn−N bonds and hydrogen-bonding features. Chemical activities were screened through the molecular surface on which the three-dimensional electrostatic potential function was projected. The experimental results were compared to those obtained from gas-phase quantum calculations, and a good agreement was reached between these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima corresponding to the nuclear sites were used as indices of the hydrogen-bonding capacity of the thiosemicarbazide ligand.</div></front></TEI><affiliations><list><country><li>France</li><li>Maroc</li></country><region><li>Marrakech-Tensift-Al Haouz</li><li>Île-de-France</li></region><settlement><li>Marrakech</li><li>Orsay</li></settlement><orgName><li>Université Paris-Sud</li></orgName></list><tree><country name="Maroc"><region name="Marrakech-Tensift-Al Haouz"><name sortKey="Novakovi, Sladjana B" sort="Novakovi, Sladjana B" uniqKey="Novakovi S" first="Sladjana B." last="Novakovi">Sladjana B. Novakovi</name></region><name sortKey="Bogdanovi, Goran A" sort="Bogdanovi, Goran A" uniqKey="Bogdanovi G" first="Goran A." last="Bogdanovi">Goran A. Bogdanovi</name><name sortKey="Bouhmaida, Nouzha" sort="Bouhmaida, Nouzha" uniqKey="Bouhmaida N" first="Nouzha" last="Bouhmaida">Nouzha Bouhmaida</name><name sortKey="Fraisse, Bernard" sort="Fraisse, Bernard" uniqKey="Fraisse B" first="Bernard" last="Fraisse">Bernard Fraisse</name><name sortKey="Ghermani, Nour Eddine" sort="Ghermani, Nour Eddine" uniqKey="Ghermani N" first="Nour Eddine" last="Ghermani">Nour Eddine Ghermani</name><name sortKey="Spasojevi De Bire, Anne" sort="Spasojevi De Bire, Anne" uniqKey="Spasojevi De Bire A" first="Anne" last="Spasojevi De Biré">Anne Spasojevi De Biré</name></country><country name="France"><noRegion><name sortKey="Bogdanovi, Goran A" sort="Bogdanovi, Goran A" uniqKey="Bogdanovi G" first="Goran A." last="Bogdanovi">Goran A. Bogdanovi</name></noRegion><name sortKey="Spasojevi De Bire, Anne" sort="Spasojevi De Bire, Anne" uniqKey="Spasojevi De Bire A" first="Anne" last="Spasojevi De Biré">Anne Spasojevi De Biré</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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