[Cu32(H)20{S2P(OiPr)2}12]: The largest number of hydrides recorded in a molecular nanocluster by neutron diffraction

Rajendra S. Dhayal; Jian Hong Liao; Samia Kahlal; Xiaoping Wang; Yu Chiao Liu; Ming Hsi Chiang; Werner E. Van Zyl; Jean Yves Saillard; C. W. Liu

doi:10.1002/chem.201501122

[Cu₃₂(H)₂₀{S₂P(OiPr)₂}₁₂]: The largest number of hydrides recorded in a molecular nanocluster by neutron diffraction

Rajendra S. Dhayal, Jian Hong Liao, Samia Kahlal, Xiaoping Wang, Yu Chiao Liu, Ming Hsi Chiang, Werner E. Van Zyl, Jean Yves Saillard, C. W. Liu

Single Crystal Diffraction

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

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Abstract

An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu₃₂(H)₂₀{S₂P(OiPr)₂}₁₂] (1_H) was synthesized and structurally characterized. The molecular structure of 1_H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2×9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu₃₂ cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. This result was further supported by a density functional theory investigation on the simplified model [Cu₃₂(H)₂₀(S₂PH₂)₁₂].

Original language	English
Pages (from-to)	8369-8374
Number of pages	6
Journal	Chemistry - A European Journal
Volume	21
Issue number	23
DOIs	https://doi.org/10.1002/chem.201501122
State	Published - Jun 1 2015

Keywords

cluster compounds
copper
density functional calculations
hydrides
neutron diffraction

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title = "[Cu32(H)20{S2P(OiPr)2}12]: The largest number of hydrides recorded in a molecular nanocluster by neutron diffraction",

abstract = "An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu32(H)20{S2P(OiPr)2}12] (1H) was synthesized and structurally characterized. The molecular structure of 1H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2×9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. This result was further supported by a density functional theory investigation on the simplified model [Cu32(H)20(S2PH2)12].",

keywords = "cluster compounds, copper, density functional calculations, hydrides, neutron diffraction",

author = "Dhayal, {Rajendra S.} and Liao, {Jian Hong} and Samia Kahlal and Xiaoping Wang and Liu, {Yu Chiao} and Chiang, {Ming Hsi} and {Van Zyl}, {Werner E.} and Saillard, {Jean Yves} and Liu, {C. W.}",

note = "Publisher Copyright: {\textcopyright} 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.",

year = "2015",

month = jun,

day = "1",

doi = "10.1002/chem.201501122",

language = "English",

volume = "21",

pages = "8369--8374",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

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T1 - [Cu32(H)20{S2P(OiPr)2}12]

T2 - The largest number of hydrides recorded in a molecular nanocluster by neutron diffraction

AU - Dhayal, Rajendra S.

AU - Liao, Jian Hong

AU - Kahlal, Samia

AU - Wang, Xiaoping

AU - Liu, Yu Chiao

AU - Chiang, Ming Hsi

AU - Van Zyl, Werner E.

AU - Saillard, Jean Yves

AU - Liu, C. W.

PY - 2015/6/1

Y1 - 2015/6/1

N2 - An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu32(H)20{S2P(OiPr)2}12] (1H) was synthesized and structurally characterized. The molecular structure of 1H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2×9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. This result was further supported by a density functional theory investigation on the simplified model [Cu32(H)20(S2PH2)12].

AB - An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu32(H)20{S2P(OiPr)2}12] (1H) was synthesized and structurally characterized. The molecular structure of 1H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2×9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. This result was further supported by a density functional theory investigation on the simplified model [Cu32(H)20(S2PH2)12].

KW - cluster compounds

KW - copper

KW - density functional calculations

KW - hydrides

KW - neutron diffraction

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U2 - 10.1002/chem.201501122

DO - 10.1002/chem.201501122

M3 - Article

AN - SCOPUS:84930227076

SN - 0947-6539

VL - 21

SP - 8369

EP - 8374

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 23

ER -

[Cu₃₂(H)₂₀{S₂P(OiPr)₂}₁₂]: The largest number of hydrides recorded in a molecular nanocluster by neutron diffraction

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