Palladium(ii) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD).

Content Provider	Semantic Scholar
Author	Saleh, Muhammad Hofer, Thomas S.
Copyright Year	2017
Abstract	The structural and dynamical properties of Pd2+ in liquid ammonia have been investigated via quantum mechanical charge field molecular dynamics. Similar to the case of aqueous Pd2+, a six-fold coordination polyhedron in the form of a tetrahedrally elongated octahedron is observed with two ligands in axial positions forming an extended first shell. To highlight the difference in solvation between the aqueous and ammonia case a selection based on the angular-radial distribution with respect to the well-known square planar motif was applied also providing a detailed understanding of ligand exchange between the extended first and second shells. All structural properties resulting from this investigation compare well with the available solid-state data of various N-containing complexes. From the dynamical perspective, Pd2+ in liquid ammonia forms a more flexible complex with a higher rate of ligand exchange than that of its aqueous counterpart.
Starting Page	9630
Ending Page	9638
Page Count	9
File Format	PDF HTM / HTML
DOI	10.1039/c7dt01548h
Alternate Webpage(s)	http://pubs.rsc.org/en/content/articlepdf/2017/dt/c7dt01548h
Alternate Webpage(s)	http://www.rsc.org/suppdata/c7/dt/c7dt01548h/c7dt01548h1.pdf
Alternate Webpage(s)	https://pubs.rsc.org/en/content/articlepdf/2017/dt/c7dt01548h
PubMed reference number	28703827
Alternate Webpage(s)	https://doi.org/10.1039/c7dt01548h
Journal	Medline
Volume Number	46
Issue Number	29
Journal	Dalton transactions
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article