Issue 35, 2016
From the journal:

Dalton Transactions

Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory†

Volker L. Deringer,‡a   Ai Wang,a   Janine George,a   Richard Dronskowski*ab  and  Ulli Englert*a  

* Corresponding authors

a Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany
E-mail: drons@HAL9000.ac.rwth-aachen.de, ullrich.englert@ac.rwth-aachen.de
Fax: +49 241 80 92642, +49 241 80 92288

b Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University, 52056 Aachen, Germany

Abstract

The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds.

Graphical abstract: Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory

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Article information

DOI
https://doi.org/10.1039/C6DT02487D
Article type
Communication
Submitted
21 Jun 2016
Accepted
01 Aug 2016
First published
01 Aug 2016
This article is Open Access
Creative Commons BY license

Dalton Trans., 2016,45, 13680-13685

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Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory

V. L. Deringer, A. Wang, J. George, R. Dronskowski and U. Englert, Dalton Trans., 2016, 45, 13680 DOI: 10.1039/C6DT02487D

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