<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Atanasov, Mihail</dc:creator>
  <dc:creator>Daul, Claude</dc:creator>
  <dc:creator>Penka Fowe, Emmanuel</dc:creator>
  <dc:date>2005-05-23</dc:date>
  <dc:description xmlns:ns0="xml" ns0:lang="en">Metal–ligand bonding in transition metal halide molecules and complexes with  different central ions, oxidations states, and coordination numbers: Cr&lt;sup&gt;III&lt;/sup&gt; &lt;i&gt;X&lt;/i&gt;₆³⁻, Cr&lt;sup&gt;IV&lt;/sup&gt;&lt;i&gt;X&lt;/i&gt;₄, Cr&lt;sup&gt;II&lt;/sup&gt;&lt;i&gt;X&lt;/i&gt;₂ (&lt;i&gt;X&lt;/i&gt; =  F,Cl,Br,I), &lt;i&gt;M&lt;/i&gt;&lt;sup&gt;III&lt;/sup&gt;Cl₆³⁻(&lt;i&gt;M&lt;/i&gt; = Mo,W), &lt;i&gt;M&lt;/i&gt;&lt;sup&gt;III&lt;/sup&gt; (H₂O)₆³⁺(&lt;i&gt;M&lt;/i&gt; = Cr,Co) and Re₂Cl₈²⁻ has been studied in terms of the Extended  Transition State (ETS) energy patitioning scheme within the DFT and electron density  analysis (the Laplacian of the electron density and the electronic localization function).  Bonding is found to be dominated by ionicity in all cases, especially so for complexes  with higher coordination numbers. Covalent contributions to the metal–ligand bond are  found to be mainly due to the nd-electrons and to lesser extent due to the metal (n +  1)s and (n + 1)p-orbitals, contributions from (n+1)s increasing when going to lower  coordination numbers. Metal–ligand bonding analysis have been used in order to  check some concepts emerging from ligand field theory when applied to the  spectroscopy and magnetism of transition metal complexes. It is pointed out that for  complexes of high symmetry (&lt;i&gt;MX&lt;/i&gt;₆, &lt;i&gt;O&lt;/i&gt;&lt;sub&gt;&lt;i&gt;h&lt;/i&gt;&lt;/sub&gt;, &lt;i&gt;MX&lt;/i&gt;₄,  &lt;i&gt;T&lt;/i&gt;&lt;sub&gt;&lt;i&gt;d&lt;/i&gt;&lt;/sub&gt;, and &lt;i&gt;MX&lt;/i&gt;₂, &lt;i&gt;D&lt;/i&gt;&lt;sub&gt;∞&lt;i&gt;h&lt;/i&gt;&lt;/sub&gt;)  electron density analyses gain interpretative power when partitioned into contributions  from occupied orbitals of different symmetry.</dc:description>
  <dc:format>application/pdf</dc:format>
  <dc:identifier>https://folia.unifr.ch/global/documents/300024</dc:identifier>
  <dc:identifier>https://folia.unifr.ch/documents/300024/files/706_2005_Article_310.pdf</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>info:eu-repo/semantics/altIdentifier/doi/10.1007/s00706-005-0310-2</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>License undefined</dc:rights>
  <dc:source>Monatshefte für Chemie / Chemical Monthly. - 2005, vol. 136, no. 6, p. 925-963</dc:source>
  <dc:subject xmlns:ns1="xml" ns1:lang="en">DFT</dc:subject>
  <dc:subject xmlns:ns2="xml" ns2:lang="en">energy decomposition analysis (EDA)</dc:subject>
  <dc:subject xmlns:ns3="xml" ns3:lang="en">laplacian of the electron density</dc:subject>
  <dc:subject xmlns:ns4="xml" ns4:lang="en">electronic localization function (ELF)</dc:subject>
  <dc:subject xmlns:ns5="xml" ns5:lang="en">angular overlap model (AOM)</dc:subject>
  <dc:subject>info:eu-repo/classification/udc/54</dc:subject>
  <dc:title xmlns:ns6="xml" ns6:lang="en">Chemical bonding in molecules and complexes containing d-elements based on DFT</dc:title>
  <dc:type>http://purl.org/coar/resource_type/c_6501</dc:type>
</oai_dc:dc>