DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM

2020 ◽  
Vol 26 (6) ◽  
Author(s):  
Victor Hugo Malamace da Silva ◽  
José Walkimar de Mesquita Carneiro ◽  
Leonardo Moreira da Costa ◽  
Glaucio Braga Ferreira
Keyword(s):  
2006 ◽  
Vol 6 (1) ◽  
pp. 209-215 ◽  
Author(s):  
Fang-Fang Li ◽  
Jian-Fang Ma ◽  
Shu-Yan Song ◽  
Jin Yang ◽  
Heng-Qing Jia ◽  
...  

2010 ◽  
Vol 24 (S1) ◽  
Author(s):  
Pavel I Zimin ◽  
Bojan Garic ◽  
Heike Wulff ◽  
Boris S Zhorov

1996 ◽  
Vol 63 (4) ◽  
pp. 557-560
Author(s):  
A. P. Zazhogin ◽  
A. A. Zazhogin ◽  
A. I. Komyak ◽  
A. I. Serafimovich

2021 ◽  
Vol 8 (20) ◽  
pp. 4488-4496
Author(s):  
Tyler L. King ◽  
Orhi Esarte Palomero ◽  
Dawson A. Grimes ◽  
Sean T. Goralski ◽  
Richard A. Jones ◽  
...  

Extraction of metal ions into perfluorocarbon solvent with a fluorinated acac ligand is described as well as synergistic extraction with neutral nitrogen donor ligands. Applications include catalysis, nuclear fuels reprocessing, and medical imaging.


2019 ◽  
Vol 2019 (41) ◽  
pp. 4433-4439 ◽  
Author(s):  
Michael Wiesinger ◽  
Brant Maitland ◽  
Holger Elsen ◽  
Jürgen Pahl ◽  
Sjoerd Harder

1992 ◽  
Vol 47 (9) ◽  
pp. 1266-1270 ◽  
Author(s):  
Siegfried Pohl ◽  
Ulrich Bierbach

The reaction of [Fe4S4I2(SC(NMe2)2)2] with racemic trans-1,2-bis(3-methylthioureido)-cyclohexane in tetrahydrofuran (thf) yields [Fe4S4I2(C6H10(NHCSNHMe)2)] · 4 thf (2). 2 crystallizes in the monoclinic space group C 2/c with a = 1471.7(2), b = 1329.7(2), c = 2339.3(3) pm, β = 107.70(1), V = 4362.3 × 106 pm3, Z = 4, R = 0.057. The cluster exhibits C2 symmetry in the solid state. The replacement of the monodentate neutral ligands results in a cluster in which the bifunctional thiourea derivative bridges two different iron sites of the slightly compressed [Fe4S4] core. The most striking feature are the differences of the Fe–Fe distances which are 269.8 pm between thiourea coordinated atoms and 280.7 pm between Fe atoms with iodide ligation. The Fe–S thiourea distance was found to be 229.3 pm.


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