Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides

Zied Gouid; M. A. K. Sanhoury; R. Ben Said; Cameron L. Carpenter-Warren; Alexandra M. Z. Slawin; M. T. Ben Dhia; J. Derek Woollins; S. Boughdiri

doi:10.1080/00958972.2017.1416357

Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides

Zied Gouid, M. A. K. Sanhoury, R. Ben Said, Cameron L. Carpenter-Warren, Alexandra M. Z. Slawin, M. T. Ben Dhia, J. Derek Woollins, S. Boughdiri

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

Abstract

Four new zinc(II) complexes of the type [ZnCl₂(n-Bu₃PE)₂] (E = O (1), S (2), Se (3) or Te (4)) have been synthesized from zinc(II) chloride and the ligands n-Bu₃PE giving yields of 56-88%. The adducts were characterized by multinuclear (³¹P, ¹³C and ⁷⁷Se) NMR, conductivity, IR spectroscopy and by X-ray analyses. The zinc complexes 1–4 are comprised of two ligands coordinated to the metal centre in a distorted tetrahedral arrangement. The P=E bond lengths of 1.497(7) (E = O), 2.000(4) (E = S) and 2.178(2) Å (E = Se) in these complexes are slightly elongated compared to those in the free ligand. In addition, a DFT/B3LYP theoretical study on the geometry optimization of the title ligands and their zinc complexes has been carried out in order to support and complement the experimental data and to further investigate the nature of the chalcogenide-metal interaction. The results show good agreement between the experimental and theoretical data.

Original language	English
Pages (from-to)	3859-3870
Number of pages	21
Journal	Journal of Coordination Chemistry
Volume	70
Issue number	23
Early online date	22 Dec 2017
DOIs	https://doi.org/10.1080/00958972.2017.1416357
Publication status	E-pub ahead of print - 22 Dec 2017

Keywords

Phosphine chalcogenide
Zinc(II) complex
Structural study
NMR
DFT/B3LYP

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10.1080/00958972.2017.1416357

Woollins_2017_JCC_SynthesisDFT_AAM
© 2017 Informa UK Limited, trading as Taylor & Francis Group. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1080/00958972.2017.1416357
Accepted author manuscript, 937 KB

Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides (dataset)
Woollins, J. D. (Creator), Cambridge Crystallographic Data Centre, 16 Feb 2018
https://dx.doi.org/10.5517/ccdc.csd.cc1phlpg and 2 more links, https://dx.doi.org/10.5517/ccdc.csd.cc1phlqh, https://dx.doi.org/10.5517/ccdc.csd.cc1phlrj (show fewer)
Dataset

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Gouid, Z., Sanhoury, M. A. K., Said, R. B., Carpenter-Warren, C. L., Slawin, A. M. Z., Dhia, M. T. B., Woollins, J. D., & Boughdiri, S. (2017). Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides. Journal of Coordination Chemistry, 70(23), 3859-3870. Advance online publication. https://doi.org/10.1080/00958972.2017.1416357

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title = "Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides",

abstract = "Four new zinc(II) complexes of the type [ZnCl2(n-Bu3PE)2] (E = O (1), S (2), Se (3) or Te (4)) have been synthesized from zinc(II) chloride and the ligands n-Bu3PE giving yields of 56-88%. The adducts were characterized by multinuclear (31P, 13C and 77Se) NMR, conductivity, IR spectroscopy and by X-ray analyses. The zinc complexes 1–4 are comprised of two ligands coordinated to the metal centre in a distorted tetrahedral arrangement. The P=E bond lengths of 1.497(7) (E = O), 2.000(4) (E = S) and 2.178(2) {\AA} (E = Se) in these complexes are slightly elongated compared to those in the free ligand. In addition, a DFT/B3LYP theoretical study on the geometry optimization of the title ligands and their zinc complexes has been carried out in order to support and complement the experimental data and to further investigate the nature of the chalcogenide-metal interaction. The results show good agreement between the experimental and theoretical data. ",

keywords = "Phosphine chalcogenide, Zinc(II) complex, Structural study, NMR, DFT/B3LYP",

author = "Zied Gouid and Sanhoury, {M. A. K.} and Said, {R. Ben} and Carpenter-Warren, {Cameron L.} and Slawin, {Alexandra M. Z.} and Dhia, {M. T. Ben} and Woollins, {J. Derek} and S. Boughdiri",

note = "The authors are grateful to the Tunisian Ministry of High Education and Scientific Research for financial support (LR99ES14) of this research.",

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month = dec,

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doi = "10.1080/00958972.2017.1416357",

language = "English",

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journal = "Journal of Coordination Chemistry",

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T1 - Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides

AU - Gouid, Zied

AU - Sanhoury, M. A. K.

AU - Said, R. Ben

AU - Carpenter-Warren, Cameron L.

AU - Slawin, Alexandra M. Z.

AU - Dhia, M. T. Ben

AU - Woollins, J. Derek

AU - Boughdiri, S.

N1 - The authors are grateful to the Tunisian Ministry of High Education and Scientific Research for financial support (LR99ES14) of this research.

PY - 2017/12/22

Y1 - 2017/12/22

N2 - Four new zinc(II) complexes of the type [ZnCl2(n-Bu3PE)2] (E = O (1), S (2), Se (3) or Te (4)) have been synthesized from zinc(II) chloride and the ligands n-Bu3PE giving yields of 56-88%. The adducts were characterized by multinuclear (31P, 13C and 77Se) NMR, conductivity, IR spectroscopy and by X-ray analyses. The zinc complexes 1–4 are comprised of two ligands coordinated to the metal centre in a distorted tetrahedral arrangement. The P=E bond lengths of 1.497(7) (E = O), 2.000(4) (E = S) and 2.178(2) Å (E = Se) in these complexes are slightly elongated compared to those in the free ligand. In addition, a DFT/B3LYP theoretical study on the geometry optimization of the title ligands and their zinc complexes has been carried out in order to support and complement the experimental data and to further investigate the nature of the chalcogenide-metal interaction. The results show good agreement between the experimental and theoretical data.

AB - Four new zinc(II) complexes of the type [ZnCl2(n-Bu3PE)2] (E = O (1), S (2), Se (3) or Te (4)) have been synthesized from zinc(II) chloride and the ligands n-Bu3PE giving yields of 56-88%. The adducts were characterized by multinuclear (31P, 13C and 77Se) NMR, conductivity, IR spectroscopy and by X-ray analyses. The zinc complexes 1–4 are comprised of two ligands coordinated to the metal centre in a distorted tetrahedral arrangement. The P=E bond lengths of 1.497(7) (E = O), 2.000(4) (E = S) and 2.178(2) Å (E = Se) in these complexes are slightly elongated compared to those in the free ligand. In addition, a DFT/B3LYP theoretical study on the geometry optimization of the title ligands and their zinc complexes has been carried out in order to support and complement the experimental data and to further investigate the nature of the chalcogenide-metal interaction. The results show good agreement between the experimental and theoretical data.

KW - Phosphine chalcogenide

KW - Zinc(II) complex

KW - Structural study

KW - NMR

KW - DFT/B3LYP

U2 - 10.1080/00958972.2017.1416357

DO - 10.1080/00958972.2017.1416357

M3 - Article

SN - 0095-8972

VL - 70

SP - 3859

EP - 3870

JO - Journal of Coordination Chemistry

JF - Journal of Coordination Chemistry

IS - 23

ER -

Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides

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Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides (dataset)

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