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First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M= Fe, Ru and Os; L = NH3, PH3 and PF3)

Overview of attention for article published in Dalton Transactions: An International Journal of Inorganic Chemistry, January 2015
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Title
First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M= Fe, Ru and Os; L = NH3, PH3 and PF3)
Published in
Dalton Transactions: An International Journal of Inorganic Chemistry, January 2015
DOI 10.1039/c4dt02475c
Pubmed ID
Authors

Carole Morrison, Nicolas Sieffert, Davide Tiana, Thomas Kendrick, Sieffert N, Kendrick T, Tiana D, Morrison CA, Carole A. Morrison

Abstract

We present a first principles static and dynamical study of the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3), with a view to arriving at an understanding of how the variation in the electronic properties of the metal sites and ligands can influence the dynamics of the resulting complexes. A broad range of behaviour was observed, encompassing stable classical minima (M = Os, L = NH3 and M = Ru, L = PH3) to stable η(2)-H2 non-classical minima (M = Fe, L = PF3 and M = Ru, L = PH3 or PF3), with the other structures exhibiting dynamical behaviour that spontaneously converted between the classical and non-classical states during the molecular dynamics simulations. The importance of a small Laxial-M-Laxial angle in stabilising the non-classical state is highlighted, as is a short η(2)-H2Hcis distance in non-classical complexes that spontaneously convert to the classical form. We also investigated the changes in the electronic structure of the complex FeH4(PH3)3 during a η(2)-H2 bond breaking/bond making reaction and observed direct evidence of the 'cis effect', whereby a neighbouring hydride ligand acts to stabilise the intermediate classical state.

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Mendeley readers

The data shown below were compiled from readership statistics for 10 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 10 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 5 50%
Lecturer 2 20%
Student > Master 1 10%
Researcher 1 10%
Professor > Associate Professor 1 10%
Other 0 0%
Readers by discipline Count As %
Chemistry 5 50%
Physics and Astronomy 1 10%
Materials Science 1 10%
Psychology 1 10%
Unknown 2 20%

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 20 January 2015.
All research outputs
#3,877,066
of 4,758,435 outputs
Outputs from Dalton Transactions: An International Journal of Inorganic Chemistry
#2,242
of 8,378 outputs
Outputs of similar age
#127,015
of 159,285 outputs
Outputs of similar age from Dalton Transactions: An International Journal of Inorganic Chemistry
#21
of 40 outputs
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