Assessing isomeric structures of pincer-ligated ruthenium and osmium polyhydrides using density functional calculations |
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| Authors: | LORI ANNE WATSON KENNETH G CAULTON |
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| Institution: | Department of Chemistry , Indiana University , Bloomington, IN, 47405-7102, USA |
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| Abstract: | DFT calculations on a N(SiH2CH2PH2)2]MH3 model (M = Ru and Os) of experimentally known compounds show that the three H have different bonding modes for Ru (H + H2) and for Os (three independent H). Calculation shows that the Ru(H)(H2) compound adds H2 to give an RuH(H2)2 substructure; the Os(H)2 species adds H2 to give the Os(H)3(H2) substructure. The impact of these intramolecular redox processes on bond lengths is discussed, as are attempts to provide an improved computational model of P(alkyl) n without the introduction of additional alkyl atoms. |
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