Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy

Reinhart Ahlrichs; Dieter Fenske; Alexander Rothenberger; Claudia Schrodt; Stephan Wieber

doi:10.1002/ejic.200501032

Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy

Reinhart Ahlrichs, Dieter Fenske^*, Alexander Rothenberger, Claudia Schrodt, Stephan Wieber

^*Corresponding author for this work

Physical Sciences and Engineering

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

9 Scopus citations

Abstract

The structure determination of the molecular Cu-Sb alloy [Cu ₂₈Sb ₁₂(PEt ₃) ₁₂{Sb(SiMe ₃) ₂} ₂] was performed by DFT-assisted X-ray crystallography, a powerful combination of methods, widely applicable.

Original language	English (US)
Pages (from-to)	1127-1129
Number of pages	3
Journal	European Journal of Inorganic Chemistry
Issue number	6
DOIs	https://doi.org/10.1002/ejic.200501032
State	Published - Mar 20 2006

Keywords

DFT calculations
Molecular alloys
Sb ligands

ASJC Scopus subject areas

Inorganic Chemistry

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10.1002/ejic.200501032

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title = "Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy",

abstract = "The structure determination of the molecular Cu-Sb alloy [Cu 28Sb 12(PEt 3) 12{Sb(SiMe 3) 2} 2] was performed by DFT-assisted X-ray crystallography, a powerful combination of methods, widely applicable.",

keywords = "DFT calculations, Molecular alloys, Sb ligands",

author = "Reinhart Ahlrichs and Dieter Fenske and Alexander Rothenberger and Claudia Schrodt and Stephan Wieber",

year = "2006",

month = mar,

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doi = "10.1002/ejic.200501032",

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journal = "European Journal of Inorganic Chemistry",

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T1 - Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy

AU - Ahlrichs, Reinhart

AU - Fenske, Dieter

AU - Rothenberger, Alexander

AU - Schrodt, Claudia

AU - Wieber, Stephan

PY - 2006/3/20

Y1 - 2006/3/20

N2 - The structure determination of the molecular Cu-Sb alloy [Cu 28Sb 12(PEt 3) 12{Sb(SiMe 3) 2} 2] was performed by DFT-assisted X-ray crystallography, a powerful combination of methods, widely applicable.

AB - The structure determination of the molecular Cu-Sb alloy [Cu 28Sb 12(PEt 3) 12{Sb(SiMe 3) 2} 2] was performed by DFT-assisted X-ray crystallography, a powerful combination of methods, widely applicable.

KW - DFT calculations

KW - Molecular alloys

KW - Sb ligands

UR - http://www.scopus.com/inward/record.url?scp=33645225749&partnerID=8YFLogxK

U2 - 10.1002/ejic.200501032

DO - 10.1002/ejic.200501032

M3 - Article

AN - SCOPUS:33645225749

SN - 1434-1948

SP - 1127

EP - 1129

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

IS - 6

ER -

Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy

Abstract

Keywords

ASJC Scopus subject areas

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