Electronic structure and molecular properties of binuclear group VII pentalene metal carbonyl complexes [C8H6{M(CO3)}2] (M=Mn, Tc, Re, Bh): A relativistic density functional theory study

Polyhedron ◽  
2009 ◽  
Vol 28 (8) ◽  
pp. 1561-1567 ◽  
Author(s):  
A. Muñoz-Castro ◽  
D. Mac-Leod Carey ◽  
R. Arratia-Pérez
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Metal Carbonyl ◽  
Molecular Properties ◽  
Carbonyl Complexes ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Carbonyl Complexes

Metal carbonyl complexes of potentially ambidentate 2,1,3-benzothiadiazole and 2,1,3-benzoselenadiazole acceptors

2017 ◽  
Vol 72 (11) ◽  
pp. 839-846
Author(s):  
Sebastian Plebst ◽  
Martina Bubrin ◽  
David Schweinfurth ◽  
Stanislav Záliš ◽  
Wolfgang Kaim
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Metal Carbonyl ◽  
Density Functional Theory Calculations ◽  
Carbonyl Complexes ◽  
Functional Theory ◽  
Metal Carbonyl Complexes ◽  
Reduced Forms

AbstractThe compounds [W(CO)5(btd)], [W(CO)5(bsd] and [Re(CO)3(bpy)(bsd)](BF4), btd=2,1,3-benzothiadiazole and bsd=2,1,3-benzoselenadiazole were isolated and characterized experimentally (crystal structure, spectroscopy, spectroelectrochemistry) and by density functional theory calculations. The results confirm single N-coordination in all cases, binding to Se was calculated to be less favorable. Studies of one-electron reduced forms indicate that the N-coordination is maintained during electron transfer.

scholarly journals Computational Characterization of Bidentate P-Donor Ligands: Direct Comparison to Tolman’s Electronic Parameters

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3176 ◽  
Author(s):  
Tímea Kégl ◽  
Noémi Pálinkás ◽  
László Kollár ◽  
Tamás Kégl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Carbonyl ◽  
Donor Ligands ◽  
Carbonyl Complexes ◽  
Electronic Effects ◽  
Functional Theory ◽  
Metal Carbonyl Complexes ◽  
Electronic Parameters

The applicability of two types of transition-metal carbonyl complexes as appropriate candidates for computationally derived Tolman’s ligand electronic parameters were examined with density functional theory (DFT) calculations employing the B97D3 functional. Both Pd(0)L2(CO) and HRh(I)L2(CO) complexes correlated well with the experimental Tolman Electronic Parameter scale. For direct comparison of the electronic effects of diphosphines with those of monophosphines, the palladium-containing system is recommended. The t r a n s influence of various phosphines did not show a major difference, but the decrease of the H-Rh-P angle from linear can cause a significant change.

scholarly journals Density functional theory study on the electronic structure of UAl3 a nd USn3

2003 ◽  
Vol 52 (12) ◽  
pp. 3142
Author(s):  
Tan Ming-Qiu ◽  
Tao Xiang-Ming ◽  
Xu Xiao-Jun ◽  
Cai Jian-Qiu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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