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

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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.
Original languageEnglish
Article number126957
Number of pages8
JournalJournal of Molecular Structure
Volume1199
Early online date19 Aug 2019
Publication statusE-pub ahead of print - 19 Aug 2019

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

Cite this

@article{1862f657a8494ba684eede314b1bf2e5,
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",

}

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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M3 - Article

VL - 1199

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

M1 - 126957

ER -