DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ketterer, Nicole A. | ko |
dc.contributor.author | Fan, Hongjun | ko |
dc.contributor.author | Blackmore, Karen J. | ko |
dc.contributor.author | Yang, Xiaofan | ko |
dc.contributor.author | Ziller, Joseph W. | ko |
dc.contributor.author | Baik, Mu-Hyun | ko |
dc.contributor.author | Heyduk, Alan F. | ko |
dc.date.accessioned | 2016-04-12T07:40:06Z | - |
dc.date.available | 2016-04-12T07:40:06Z | - |
dc.date.created | 2015-09-11 | - |
dc.date.created | 2015-09-11 | - |
dc.date.issued | 2008-04 | - |
dc.identifier.citation | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.130, no.13, pp.4364 - 4374 | - |
dc.identifier.issn | 0002-7863 | - |
dc.identifier.uri | http://hdl.handle.net/10203/203330 | - |
dc.description.abstract | The new complex, [Zr(pda)(2)](n) (1, pda(2-) = N,N(')-bis(neo-pentyl)-ortho-phenylenediamide, n = 1 or 2), prepared by the reaction of 2 equiv of pdaLi(2) with ZrCl(4), reacts rapidly with halogen oxidants to afford the new product ZrX(2)(disq)(2) (3, X = Cl, Br, I; disq(-) = NAr-bis(neo-pentyl)-ortho-diiminosemiquinonate) in which each redox-active ligand has been oxidized by one electron. The oxidation products 3a-c have been structurally characterized and display an unusual parallel stacked arrangement of the disq(-) ligands in the solid state, with a separation of similar to 3 angstrom. Density functional calculations show a bonding-type interaction between the SOMOs of the disq- ligands to form a unique HOMO while the antiboncling linear combination forms a unique LUMO. This orbital configuration leads to a closed-shell-singlet ground-state electron configuration (S = 0). Temperature-dependent magnetism measurements indicate a low-lying triplet excited state at similar to 750 cm(-1). In solution, 3a-c show strong disq(-)-based absorption bands that are invariant across the halide series. Taken together these spectroscopic measurements provide experimental values for the one- and two-electron energies that characterize the pi-stacked bonding interaction between the two disqligands. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | TRANSITION-METAL-COMPLEXES | - |
dc.subject | LIFETIME CATECHOL DIOXYGENASES | - |
dc.subject | CORRECT ASYMPTOTIC-BEHAVIOR | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | PLANAR NICKEL-COMPLEXES | - |
dc.subject | OLEFIN POLYMERIZATION | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | AB-INITIO | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | SEMIQUINONE COMPLEXES | - |
dc.title | pi(radical)-pi(radical) bonding interactions generated by halogen oxidation of zirconium(IV) redox-active ligand complexes | - |
dc.type | Article | - |
dc.identifier.wosid | 000254549000037 | - |
dc.identifier.scopusid | 2-s2.0-41549168193 | - |
dc.type.rims | ART | - |
dc.citation.volume | 130 | - |
dc.citation.issue | 13 | - |
dc.citation.beginningpage | 4364 | - |
dc.citation.endingpage | 4374 | - |
dc.citation.publicationname | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - |
dc.identifier.doi | 10.1021/ja077337m | - |
dc.contributor.localauthor | Baik, Mu-Hyun | - |
dc.contributor.nonIdAuthor | Ketterer, Nicole A. | - |
dc.contributor.nonIdAuthor | Fan, Hongjun | - |
dc.contributor.nonIdAuthor | Blackmore, Karen J. | - |
dc.contributor.nonIdAuthor | Yang, Xiaofan | - |
dc.contributor.nonIdAuthor | Ziller, Joseph W. | - |
dc.contributor.nonIdAuthor | Heyduk, Alan F. | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | TRANSITION-METAL-COMPLEXES | - |
dc.subject.keywordPlus | LIFETIME CATECHOL DIOXYGENASES | - |
dc.subject.keywordPlus | CORRECT ASYMPTOTIC-BEHAVIOR | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | PLANAR NICKEL-COMPLEXES | - |
dc.subject.keywordPlus | OLEFIN POLYMERIZATION | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | SEMIQUINONE COMPLEXES | - |
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