A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

Samireh Hosseini; Zahra Mardani; Keyvan Moeini; Cameron Carpenter-Warren; Alexandra M.Z. Slawin; J. Derek Woollins

doi:10.1515/znb-2019-0193

A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

Samireh Hosseini, Zahra Mardani^*, Keyvan Moeini, Cameron Carpenter-Warren, Alexandra M.Z. Slawin, J. Derek Woollins

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

In this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H₂O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]₂, 1, were prepared and identified by elemental analysis, FT-IR, ¹H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN₄Br₂ environment containing two bridging APPH ligands; each APPH ligand acts as an N₄-donor (N₂-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as R22(12, 14), R66(24, 26, …, 46). The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

Original language	English
Article number	6
Pages (from-to)	287-293
Journal	Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Volume	75
Issue number	3
Early online date	4 Feb 2020
DOIs	https://doi.org/10.1515/znb-2019-0193
Publication status	Published - 25 Feb 2020

Keywords

Binuclear
Bromide
Cadmium(II) complex
DFT
Pyrimidine

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Hosseini_2020_ZNB_Binuclear_FinalPubVersion
Copyright ©2020 Walter de Gruyter GmbH, Berlin/Boston. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the final published version of the work, which was originally published at https://doi.org/10.1515/znb-2019-0193
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CCDC 1958990: Experimental Crystal Structure Determination
Hosseini, S. (Contributor), Mardani, Z. (Contributor), Moeini, K. (Contributor), Carpenter-Warren, C. (Contributor), Slawin, A. M. Z. (Contributor) & Woollins, J. D. (Contributor), The Cambridge Structural Database, 12 Jan 2020
DOI: 10.5517/ccdc.csd.cc23rh7m
Dataset

Cite this

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title = "A binuclear Cd(II) complex containing bridging pyrimidine-based ligands",

abstract = "In this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as R22(12, 14), R66(24, 26, …, 46). The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.",

keywords = "Binuclear, Bromide, Cadmium(II) complex, DFT, Pyrimidine",

author = "Samireh Hosseini and Zahra Mardani and Keyvan Moeini and Cameron Carpenter-Warren and Slawin, {Alexandra M.Z.} and Woollins, {J. Derek}",

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AU - Hosseini, Samireh

AU - Mardani, Zahra

AU - Moeini, Keyvan

AU - Carpenter-Warren, Cameron

AU - Slawin, Alexandra M.Z.

AU - Woollins, J. Derek

PY - 2020/2/25

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N2 - In this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as R22(12, 14), R66(24, 26, …, 46). The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

AB - In this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as R22(12, 14), R66(24, 26, …, 46). The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

KW - Binuclear

KW - Bromide

KW - Cadmium(II) complex

KW - DFT

KW - Pyrimidine

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DO - 10.1515/znb-2019-0193

M3 - Article

AN - SCOPUS:85079603498

SN - 0932-0776

VL - 75

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JO - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

JF - Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

IS - 3

M1 - 6

ER -

A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

Abstract

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Datasets

CCDC 1958990: Experimental Crystal Structure Determination

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