DFT/TD-DFT analysis of structural, electrochemical and optical data from mononuclear osmium and heterobinuclear osmium-ruthenium alkynyl complexes

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Kulasekera, Erandi
Petrie, Simon
Stranger, Robert
Cifuentes, Marie
Humphrey, Mark

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Elsevier

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Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations of the molecular structures, optical absorption spectra, and spectroelectrochemical behavior of the complexes trans-[Os(CCC6H 4-4-CCH)Cl(dppe)2] (1), trans,trans-[(dppe) 2ClOs(CC

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Journal of Organometallic Chemistry

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2037-12-31