[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

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

132 Scopus citations

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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10.1002/chem.201501122

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@article{6f66e3a014b9418a8b87ecf00f24f20f,

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",

publisher = "wiley",

number = "23",

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TY - JOUR

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

UR - https://www.scopus.com/pages/publications/84930227076

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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Keywords

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