Jump to main content
Jump to site search

Issue 35, 2016
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
21 Jun 2016
Accepted
01 Aug 2016
First published
01 Aug 2016

This article is Open Access

Dalton Trans., 2016,45, 13680-13685
Article type
Communication

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

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements