On the Use of Density Functional Theory in the Study of Metal-Ligand Interactions. Some Studied Cases

2003 ◽  
pp. 1-19
Author(s):  
M. Belcastro ◽  
S. Chiodo ◽  
O. Kondakova ◽  
M. Leopoldini ◽  
T. Marino ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Ligand Interactions ◽  
Metal Ligand

The Use of Density Functional Theory in the Study of Metal—Ligand Interactions: Some Studied Cases

ChemInform ◽  
2004 ◽  
Vol 35 (43) ◽  
Author(s):  
M. Belcastro ◽  
S. Chiodo ◽  
O. Kondakova ◽  
M. Leopoldini ◽  
T. Marino ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Ligand Interactions ◽  
Metal Ligand

scholarly journals The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

2016 ◽  
Vol 45 (28) ◽  
pp. 11508-11521 ◽  
Author(s):  
W. W. Lukens ◽  
M. Speldrich ◽  
P. Yang ◽  
T. J. Duignan ◽  
J. Autschbach ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Field Density ◽  
Ligand Interactions ◽  
Metal Ligand

The electronic structures of 4f3/5f3 Cp′′3M and Cp′′3M·alkylisocyanide complexes, where Cp′′ is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions.

scholarly journals Structural isomers and low-lying electronic states of gas-phase M+(N2O)n (M = Co, Rh, Ir) ion–molecule complexes

2019 ◽  
Vol 21 (26) ◽  
pp. 13959-13967 ◽  
Author(s):  
Ethan M. Cunningham ◽  
Alexander S. Gentleman ◽  
Peter W. Beardsmore ◽  
Stuart R. Mackenzie
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Gas Phase ◽  
Density Functional ◽  
Electronic States ◽  
Structural Isomers ◽  
Functional Theory ◽  
Phase Group ◽  
Ion Molecule Complexes ◽  
Metal Ligand

The structures of gas-phase group nine cation–nitrous oxide metal–ligand complexes, M+(N2O)n (M = Co, Rh, Ir; n = 2–7) have been determined by a combination of infrared photodissociation spectroscopy and density functional theory.

Synthesis, Structural, DFT, and Cytotoxicity Studies of CuII and NiII Complexes with 3-Aminopyrazole Derivatives

2010 ◽  
Vol 63 (11) ◽  
pp. 1557 ◽  
Author(s):  
Berta Holló ◽  
Vukadin M. Leovac ◽  
Petra Bombicz ◽  
Attila Kovács ◽  
Ljiljana S. Jovanović ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Spectroscopy ◽  
Colon Adenocarcinoma ◽  
Density Functional Theory Calculations ◽  
Cervix Carcinoma ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Cytotoxicity Studies ◽  
Ligand Interactions

Template synthesis of N,N′-bis(4-acetyl-5-methylpyrazole-3-yl)formamidine (ampf) was performed starting from 4-acetyl-3-amino-5-methylpyrazole (aamp) and CH(OC2H5)3 in methanol in the presence of CuCl2, Cu(NO3)2, or Ni(NO3)2. The ligand was isolated in coordinated form as [Cu(ampf)Cl2], [Cu(ampf)(MeOH)(NO3)2]MeOH, and [Ni(ampf)(MeOH)2(NO3)]NO3 correspondingly. The compounds were characterized by elemental analysis, Fourier-transform IR and electronic spectroscopy, thermal analysis, single-crystal X-ray diffraction, and quantum chemical (density functional theory) calculations. The density functional theory calculations provided information on the metal–ligand interactions in the complexes and assisted the assignment of the FT-IR spectra. The antiproliferative activity of the complexes and the ligand precursor, aamp, was tested against human myelogenous leukaemia K562, colon adenocarcinoma HT29, and cervix carcinoma HeLa.

Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts

2014 ◽  
Vol 140 (24) ◽  
pp. 244313 ◽  
Author(s):  
Jessica V. Koppen ◽  
Michał Hapka ◽  
Marcin Modrzejewski ◽  
Małgorzata M. Szczęśniak ◽  
Grzegorz Chałasiński
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Ligand Interactions

scholarly journals Hydroxo-Bridged Active Site of Flavodiiron NO Reductase Revealed by Spectroscopy and Computations

2020 ◽  
Author(s):  
Filipe Folgosa ◽  
Vladimir Pelmenschikov ◽  
Matthias Keck ◽  
Christian Lorent ◽  
Yoshitaka Yoda ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Density Functional Theory ◽  
Data Collection ◽  
Active Site ◽  
Density Functional ◽  
Nuclear Resonance ◽  
Structural Studies ◽  
Functional Theory ◽  
Nuclear Resonance Vibrational Spectroscopy ◽  
Ligand Interactions

<p>NO and O<sub>2</sub> are detoxified in many organisms using flavodiiron proteins (FDPs). The exact coordination of the iron centre in the active site of these enzymes remains unclear despite numerous structural studies. Here, we used <sup>57</sup>Fe nuclear resonance vibrational spectroscopy (NRVS) to probe the iron-ligand interactions in <i>Escherichia coli</i> FDP. This data combined with density functional theory (DFT) and <sup>57</sup>Fe Mössbauer spectroscopy indicate that the oxidised form of FDP contains a dihydroxo-diferric Fe(III)–(µOH<sup>–</sup>)<sub>2</sub>–Fe(III) active site, while its reduction gives rise to a monohydroxo-diferrous Fe(II)–(µOH<sup>–</sup>)–Fe(II) site upon elimination of one bridging OH<sup>–</sup> ligand, thereby providing an open coordination site for NO binding. Prolonged NRVS data collection of the oxidised FDP resulted in photoreduction and formation of a partially reduced diiron center with two bridging hydroxyl ligands. These results have crucial implications for studying and understanding the mechanism of FDP as well as other non-haem diiron enzymes.</p>

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