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dc.contributorWichita State University. Department of Chemistryen_US
dc.contributor.authorKirgan, Robert A.en_US
dc.contributor.authorRillema, D. Paulen_US
dc.identifier.citationThe journal of physical chemistry. A. 2007 Dec 20; 111(50): 13157-62.en_US
dc.descriptionClick on the DOI link below to access the article (may not be free).en_US
dc.description.abstractDensity functional theory (DFT) calculations show the higher energy HOMO (highest occupied molecular orbital) orbitals of four iron(II) diimine complexes are metal centered and the lower energy LUMO (lowest unoccupied molecular orbitals) are ligand centered. The energy of the orbitals correlates with electrochemical redox potentials of the complexes. Time-dependent density functional theory (TDDFT) calculations reveal ligand centered (LC) and metal-to-ligand charge transfer (MLCT) at higher energy than experimentally observed. TDDFT calculations also reveal the presence of d-d transitions which are buried under the MLCT and LC transitions. The difference in chemical and photophysical behavior of the iron complexes compared to that of their ruthenium analogues is also addressed.en_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofseriesThe journal of physical chemistry. Aen_US
dc.relation.ispartofseriesJ Phys Chem Aen_US
dc.titleComputational study of iron(II) systems containing ligands with nitrogen heterocyclic groupsen_US
dc.coverage.spacialUnited Statesen_US
dc.description.versionpeer revieweden_US
dc.rights.holderCopyright © 2007 American Chemical Societyen_US

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