Mono- and Bi-nuclear Complexes of the Doubly Bidentate, Bridging Ligand 4,6-Di(2-pyridyl)pyrimidine.

1998 ◽  
Vol 51 (5) ◽  
pp. 371 ◽  
Author(s):  
Ian G. Phillips ◽  
Peter J. Steel
Keyword(s):  
Transition Metal Complexes ◽  
Binuclear Complexes ◽  
Two Dimensional ◽  
Lumo Energy ◽  
Metal Interactions ◽  
Bridging Ligand ◽  
Energy Gaps ◽  
Metal Metal ◽  
Homo Lumo ◽  
Metal Ligand

Thirteen mononuclear, homobinuclear and heterobinuclear transition metal complexes of 4,6-di(2- pyridyl)pyrimidine have been prepared. Assignments of the 1H n.m.r. spectra of the molybdenum(0) and ruthenium(II) complexes were achieved by a combination of one- and two-dimensional n.m.r. techniques, especially 1D-TOCSY. For the ruthenium complexes, electronic absorption spectroscopy and cyclic voltammetry were used to probe the nature of the metal{ligand and, for the binuclear complexes, metal-metal interactions. The complexes have low HOMO−LUMO energy gaps. Meta-metal interactions are shown to be of similar magnitude to those in complexes of the better-studied ligands 2,2′-bipyrimidine and 2,3-di(2-pyridyl)pyrazine.

A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

2017 ◽  
Vol 41 (19) ◽  
pp. 11208-11214 ◽  
Author(s):  
Peifang Li ◽  
Guoliang Sun ◽  
Jianping Bai ◽  
Weihua Wang ◽  
Gang Bao ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Size Dependence ◽  
Lumo Energy ◽  
Boron Clusters ◽  
Energy Gaps ◽  
Homo Lumo ◽  
Co Doped

The size dependence of HOMO–LUMO energy gaps of Co doped boron clusters.

Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 737-749
Author(s):  
Michael Haas ◽  
Sabrina Gonglach ◽  
Wolfgang Schöfberger
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Lumo Energy ◽  
Functional Theory ◽  
Energy Gaps ◽  
Peak Broadening ◽  
Homo And Lumo ◽  
Homo Lumo

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

Stimuli-responsive metallo-supramolecular polymer films: design, synthesis and device fabrication

2014 ◽  
Vol 2 (44) ◽  
pp. 9331-9341 ◽  
Author(s):  
Masayoshi Higuchi
Keyword(s):  
Polymer Films ◽  
Chemical Properties ◽  
Device Fabrication ◽  
Supramolecular Polymer ◽  
Stimuli Responsive ◽  
Design Synthesis ◽  
Metal Interactions ◽  
Metal Metal ◽  
Metal Ligand

Based on the metal–ligand or metal–metal interactions, metallo-supramolecular polymer films showed stimuli-responsive electro- and photo-chemical properties such as electrochromism.

Mono- and Binuclear Molybdenum Complexes Incorporating 4-(4-Hydroxyphenyl)pyridine: Metal–Metal Interactions Across an Asymmetric Bridging Ligand

1992 ◽  
Vol 31 (11) ◽  
pp. 1515-1518 ◽  
Author(s):  
Amitava Das ◽  
John C. Jeffery ◽  
John P. Maher ◽  
Jon A. McCleverty ◽  
Erik Schatz ◽  
...  
Keyword(s):  
Molybdenum Complexes ◽  
Metal Interactions ◽  
Bridging Ligand ◽  
Metal Metal

Planare Dicarbonylrhodium(I)- und -iridium(I) -Komplexe mit polarisierbaren aromatischen Liganden / Planar Dicarbonylrhodium(I) and Iridium(I) Complexes with Polarizable Aromatic Ligands

1973 ◽  
Vol 28 (3-4) ◽  
pp. 164-167 ◽  
Author(s):  
Rolf Aderjan ◽  
Hermann Breer ◽  
Heimo J. Keller ◽  
Herbert H. Rupp
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
General Type ◽  
Analytical Data ◽  
Metal Interactions ◽  
Metal Metal ◽  
Pmr Spectra

Some new transition metal complexes of the general type M(CO)2(L-L), where M stands for Ir(I), Rh(I) and L-L for a bidentate mononegative ligand are described. They were characterized by means of analytical data and their IR and PMR spectra. The chemical and solid state properties of these compounds are related to the strength of the intermolecular metal-metal interactions.

1.3-Diondioxime und ihre Metall(II)-Komplexe mit den Ionen Nickel(II), Palladium(II) und Platin(II) / 1,3-Dionedioximes and their Metal(II) Complexes with Ions Niekel(II), Palladium(II) and Platinum(II)

1978 ◽  
Vol 33 (4) ◽  
pp. 399-402 ◽  
Author(s):  
N. Gottstein ◽  
H. J. Keller
Keyword(s):  
Intermolecular Interaction ◽  
Alcoholic Solution ◽  
Metal Interactions ◽  
Metal Metal ◽  
Solid Compounds ◽  
Metal Ligand

Several alkyl and aryl substituted 1,3-dionedioximes, like acetylacetonedioxime, have been reacted with nickel(II), palladium(II) and platinum(II) in aqueous or alcoholic solution. Two kinds of complexes were obtained:(i) those with stoichiometry metal: ligand = 1 : 1 and(ii) bis(l,3-dionedioximato)metal(II) complexes.None of the isolated solid compounds showed any sign of appreciable intermolecular metal metal interactions. An attempt to enhance intermolecular interaction by oxidizing the compounds with iodine lead to the destruction of all of the complexes.

Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C36

2005 ◽  
Vol 113 (4) ◽  
pp. 233-237 ◽  
Author(s):  
Kyoung Hoon Kim ◽  
Young-Kyu Han ◽  
Jaehoon Jung
Keyword(s):  
Basis Set ◽  
Lumo Energy ◽  
Energy Gaps ◽  
Homo Lumo

Synthesis and characterization of a new meso-tetra-dihydro benzocyclobutacenaphthylene free-base porphyrin

2018 ◽  
Vol 22 (01n03) ◽  
pp. 173-180 ◽  
Author(s):  
Ümit İşci ◽  
Sevinc Zehra Topal ◽  
Emel Önal ◽  
İsmail Fidan ◽  
Savaş Berber ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Synthesis And Characterization ◽  
Free Base ◽  
Frontier Orbitals ◽  
Lumo Energy ◽  
Energy Gaps ◽  
Homo Lumo

A meso-tetra-6b,10b-dihydrobenzo[j]cyclobut[a]acenaphthylene free-base porphyrin was synthesised and its photophysical, photochemical and electrochemical properties were compared with those of free-base meso-tetraphenylporphyrin. The frontier orbitals and the HOMO–LUMO energy gaps of both compounds were also determined. It was demonstrated that the meso6b,10b-Dihydrobenzo[j]cyclobut[a]acenaphthylene porphyrin retained the same properties as the tetraphenylporphyrin.

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