scholarly journals Bonding Properties of a Novel Inorganometallic Complex, Ru(SnPh3)2(CO)2(iPr-DAB) (iPr-DAB =N,N‘-Diisopropyl-1,4-diaza-1,3-butadiene), and its Stable Radical-Anion, Studied by UV−Vis, IR, and EPR Spectroscopy, (Spectro-) Electrochemistry, and Density Functional Calculations

1996 ◽  
Vol 35 (19) ◽  
pp. 5468-5477 ◽  
Author(s):  
Maxim P. Aarnts ◽  
Maikel P. Wilms ◽  
Karin Peelen ◽  
Jan Fraanje ◽  
Kees Goubitz ◽  
...  
Keyword(s):  
Epr Spectroscopy ◽  
Density Functional Calculations ◽  
Radical Anion ◽  
Density Functional ◽  
Stable Radical ◽  
Bonding Properties

Structural and bonding properties of Cu3O3− and Cu3O4− clusters: anion photoelectron spectroscopy and density functional calculations

2018 ◽  
Vol 20 (31) ◽  
pp. 20622-20628 ◽  
Author(s):  
Xi-Ling Xu ◽  
Bin Yang ◽  
Zhi-You Wei ◽  
Guo-Jin Cao ◽  
Hong-Guang Xu ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bonding Properties ◽  
Anion Photoelectron Spectroscopy

The structures of Cu3O3− and Cu3O4− were determined by combination of anion photoelectron spectroscopy and density functional calculations. The Cu–Cu interactions in Cu3O3− and Cu3O4− are weak.

Vibrational Analysis of the Radical Anion and Cation of Biphenyl Based on Density Functional Calculations

1996 ◽  
Vol 25 (10) ◽  
pp. 913-914 ◽  
Author(s):  
Kazuhiko Furuya ◽  
Hajime Torii ◽  
Yukio Furukawa ◽  
Mitsuo Tasumi
Keyword(s):  
Density Functional Calculations ◽  
Radical Anion ◽  
Density Functional ◽  
Vibrational Analysis

Structural and bonding properties of small TiGen− (n = 2–6) clusters: photoelectron spectroscopy and density functional calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (49) ◽  
pp. 25963-25968 ◽  
Author(s):  
Xiao-Jiao Deng ◽  
Xiang-Yu Kong ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Wei-Jun Zheng
Keyword(s):  
Photoelectron Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bonding Properties

The structures of small TiGen− clusters can be considered as Ti-substituted Gen+1 or Ti-capped Gen clusters.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site

2021 ◽  
Author(s):  
Attila Kovács ◽  
Zoltán Varga
Keyword(s):  
Aqueous Solution ◽  
Metal Ion ◽  
Density Functional ◽  
Molecular Level ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Coordination Site ◽  
Additional Ligand ◽  
Ligand Coordination ◽  
Bonding Properties

AbstractThe feasibility of an additional ligand coordination at the 11th coordination site of actinium, lanthanum, and lutetium ions in 10-fold coordinated macropa complexes has been studied by means of density functional theory calculations. The study covered the two main macropa conformers, Δ(δλδ)(δλδ) and Δ(λδλ)(λδλ), favoured by larger (Ac3+, La3+) and smaller (Lu3+) ions, respectively. At the molecular level, the coordination of H2O is the most favourable to the largest Ac3+ while only slightly less to La3+. Protonation of the picoline arms enhances the coordination by shifting the metal ion closer to the open site of the ligand. The choice of macropa conformer has only a slight influence on the strength and bonding properties of the H2O coordination. Aqueous solution environment decreases considerably the energy gain of H2O coordination at the 11th coordination site.

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