Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex

Результат исследований: Научные публикации в периодических изданияхстатья

Выдержка

Weak intermolecular noncovalent interactions in the solid palladium(II)-terpyridine complex [4'-(4-methoxyphenyl)-2,2':6′,2″-terpyridine]chloridopalladium(II) chloride were studied by XRD method accompanied with appropriate DFT calculations. The complex in the crystal lattice exhibits a double columnar planar structure. Inside the columns, the complex cations are linked by stacking rather than by hydrogen bonding. DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for the terpyridine complex model cluster. The calculation data indicate that the columns are interconnected by π-hole···[dz 2-Pd] and π-hole···lp(Cl) interactions. Estimated strength of these noncovalent contacts varies in range 0.5–1.6 kcal/mol. Metal centers are involved in the stacking via dz 2–π noncovalent bonds, which proved to be more preferable than the Pd⋯Pd metallophilic interactions. The electrostatic surface potential calculations demonstrated dz 2nucleophilic properties of the cationic metal center.
Язык оригиналаанглийский
Номер статьи126957
Число страниц8
ЖурналJournal of Molecular Structure
Том1199
Ранняя дата в режиме онлайн19 авг 2019
СостояниеЭлектронная публикация перед печатью - 19 авг 2019

Отпечаток

Palladium
Metals
Discrete Fourier transforms
Electronic density of states
Crystal lattices
Cations
Chlorides
Electrostatics
Hydrogen bonds

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title = "Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex",
abstract = "Weak intermolecular noncovalent interactions in the solid palladium(II)-terpyridine complex [4'-(4-methoxyphenyl)-2,2':6′,2″-terpyridine]chloridopalladium(II) chloride were studied by XRD method accompanied with appropriate DFT calculations. The complex in the crystal lattice exhibits a double columnar planar structure. Inside the columns, the complex cations are linked by stacking rather than by hydrogen bonding. DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for the terpyridine complex model cluster. The calculation data indicate that the columns are interconnected by π-hole···[dz 2-Pd] and π-hole···lp(Cl) interactions. Estimated strength of these noncovalent contacts varies in range 0.5–1.6 kcal/mol. Metal centers are involved in the stacking via dz 2–π noncovalent bonds, which proved to be more preferable than the Pd⋯Pd metallophilic interactions. The electrostatic surface potential calculations demonstrated dz 2nucleophilic properties of the cationic metal center.",
author = "Kostenko, {Ekaterina A.} and Baykov, {Sergey V.} and Novikov, {Alexander S.} and Boyarskiy, {Vadim P.}",
year = "2019",
month = "8",
day = "19",
language = "English",
volume = "1199",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex. / Kostenko, Ekaterina A.; Baykov, Sergey V.; Novikov, Alexander S.; Boyarskiy, Vadim P.

В: Journal of Molecular Structure, Том 1199, 126957, 01.2020.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Nucleophilic properties of the positively charged metal center in the solid state structure of Palladium(II)-Terpyridine complex

AU - Kostenko, Ekaterina A.

AU - Baykov, Sergey V.

AU - Novikov, Alexander S.

AU - Boyarskiy, Vadim P.

PY - 2019/8/19

Y1 - 2019/8/19

N2 - Weak intermolecular noncovalent interactions in the solid palladium(II)-terpyridine complex [4'-(4-methoxyphenyl)-2,2':6′,2″-terpyridine]chloridopalladium(II) chloride were studied by XRD method accompanied with appropriate DFT calculations. The complex in the crystal lattice exhibits a double columnar planar structure. Inside the columns, the complex cations are linked by stacking rather than by hydrogen bonding. DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for the terpyridine complex model cluster. The calculation data indicate that the columns are interconnected by π-hole···[dz 2-Pd] and π-hole···lp(Cl) interactions. Estimated strength of these noncovalent contacts varies in range 0.5–1.6 kcal/mol. Metal centers are involved in the stacking via dz 2–π noncovalent bonds, which proved to be more preferable than the Pd⋯Pd metallophilic interactions. The electrostatic surface potential calculations demonstrated dz 2nucleophilic properties of the cationic metal center.

AB - Weak intermolecular noncovalent interactions in the solid palladium(II)-terpyridine complex [4'-(4-methoxyphenyl)-2,2':6′,2″-terpyridine]chloridopalladium(II) chloride were studied by XRD method accompanied with appropriate DFT calculations. The complex in the crystal lattice exhibits a double columnar planar structure. Inside the columns, the complex cations are linked by stacking rather than by hydrogen bonding. DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for the terpyridine complex model cluster. The calculation data indicate that the columns are interconnected by π-hole···[dz 2-Pd] and π-hole···lp(Cl) interactions. Estimated strength of these noncovalent contacts varies in range 0.5–1.6 kcal/mol. Metal centers are involved in the stacking via dz 2–π noncovalent bonds, which proved to be more preferable than the Pd⋯Pd metallophilic interactions. The electrostatic surface potential calculations demonstrated dz 2nucleophilic properties of the cationic metal center.

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