Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions

Navaratnarajah Kuganathan; Jennifer C. Green

doi:10.1039/b804636k

Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions

Navaratnarajah Kuganathan, Jennifer C. Green

University of Oxford

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

30 Citations (Scopus)

Abstract

Density functional theory calculations of the crystal structure of copper(i) iodide encapsulated within small diameter single walled nanotubes predict edge sharing tetrahedra of copper atoms, bridged by iodine, with Cu-Cu near neighbour distances varying from 2.42 to 2.72 Å indicating a strong closed shell cuprophilic interaction.

Original language	English
Pages (from-to)	2432-2434
Number of pages	3
Journal	Chemical Communications
Issue number	21
DOIs	https://doi.org/10.1039/b804636k
Publication status	Published - 27 May 2008
Externally published	Yes

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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title = "Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions",

abstract = "Density functional theory calculations of the crystal structure of copper(i) iodide encapsulated within small diameter single walled nanotubes predict edge sharing tetrahedra of copper atoms, bridged by iodine, with Cu-Cu near neighbour distances varying from 2.42 to 2.72 {\AA} indicating a strong closed shell cuprophilic interaction.",

author = "Navaratnarajah Kuganathan and Green, {Jennifer C.}",

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AB - Density functional theory calculations of the crystal structure of copper(i) iodide encapsulated within small diameter single walled nanotubes predict edge sharing tetrahedra of copper atoms, bridged by iodine, with Cu-Cu near neighbour distances varying from 2.42 to 2.72 Å indicating a strong closed shell cuprophilic interaction.

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JO - Chemical Communications

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ER -

Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions

Abstract

ASJC Scopus subject areas

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