The siliconyl, boronyl, and iminoboryl ligands as analogues of the well-known carbonyl ligand: predicted reactivity towards dipolar cyclooligomerization in iron/cobalt carbonyl complexes

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 35558-35563 ◽  
Author(s):  
Zhong Zhang ◽  
Liang Pu ◽  
Qianshu Li ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbonyl Complexes ◽  
Carbonyl Ligand ◽  
Cobalt Carbonyl ◽  
Functional Theory ◽  
Iron Cobalt ◽  
Single Bonds

The Fe(CO)4(SiO), Co(CO)4(BO), and Co(CO)4(BNSiMe3), complexes akin to the well-known Fe(CO)5 are predicted by density functional theory to undergo exothermic oligomerization to give the oligomers containing SinOn/BnOn/B2N2 rings with single bonds.

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.

The hapticity of the acenaphthylene ligand in its mononuclear, binuclear, and trinuclear iron carbonyl complexes

2016 ◽  
Vol 40 (10) ◽  
pp. 8760-8767
Author(s):  
Hui Wang ◽  
Qiyang Wu ◽  
Hongyan Wang ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Carbonyl ◽  
Carbonyl Complexes ◽  
Functional Theory

The structures and energetics of the acenaphthylene iron carbonyl complexes (C12H8)Fe(CO)n (n = 4, 3, 2), (C12H8)Fe2(CO)n (n = 8, 7, 6, 5, 4), and (C12H8)Fe3(CO)n (n = 9, 8) have been examined using density functional theory.

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