A gas-phase study of FeSn+ (n = 1-6)

MacMahon, Timothy J.; Jackson, T. C.; Freiser, Ben S.

doi:10.1021/ja00184a001

Cited by 70 publications

(48 citation statements)

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“…This value is in excellent agreement with the previously reported values determined by photodissociation, 2.82 ( 0.22 42 and 2.64 ( 0.26 eV. 43 (e) Discussion of SIFT and Guided Ion Beam Results. The CS 2 ligand behaves in a fashion similar to that of strongly bound bidentate and polydentate ligands such as C 4 H 6 and C 6 H 6 sno higher clusters than Fe(L) n + (n ) 1, 2) were observed in the flow tube for L ) CS 2 , C 4 H 6 , or C 6 H 6 .…”

Section: Resultssupporting

confidence: 92%

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS₂)_n⁺(n= 1, 2)

Capron¹,

Feng²,

Lifshitz³

et al. 1996

J. Phys. Chem.

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Thermal reactions of Fe(CS2) n + (n = 1, 2) with a series of ligand molecules, L, have been studied by using a selected ion flow tube. Primary reactions observed include ligand association, ligand switching, and charge transfer. Fe(CS2)+ favors association while Fe(CS2)2 + undergoes mainly switching reactions. The bond dissociation energy D°(Fe+−CS2) = 39.6 ± 2.5 kcal/mol was determined by the measurement of forward and backward ligand switching rate constants. This value was verified by the observation of the onset of switching for a series of reactions Fe(CS2)+ + L → FeL+ + CS2 as a function of D°(Fe+−L). Consecutive reactions in the flow tube tend to produce end products having a maximum coordination number of four, e.g., Fe(CS2)L3 + and Fe(L)4 +, where L is a monodentate ligand such as NH3 or Fe(L)2 + with polydentate ligands such as C6H6. The interactions of Fe(CS2)+ and Fe(CS2)2 + with Xe were studied using a guided ion beam apparatus. Collision-induced dissociation (CID) thresholds gave bond dissociation energies of D o°(Fe+−CS2) = 39.7 ± 1.1 kcal/mol in excellent agreement with the SIFT result and D o°(CS2Fe+−CS2) = 45.0 ± 1.4 kcal/mol. Additional higher energy products in the Fe(CS2)+ system observed are FeXe+ and FeS+.

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Section: Resultssupporting

confidence: 92%

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS₂)_n⁺(n= 1, 2)

Capron¹,

Feng²,

Lifshitz³

et al. 1996

J. Phys. Chem.

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“…Toward this goal we intend to pursue a completely new approach by mimicking the catalytically active centers of iron-sulfur proteins in the form of gas phase clusters and by studying their intrinsic redox activity and catalytic properties. Since both theoretical and experimental studies on the structure [3][4][5][6][7] and reactivity [8][9][10][11][12][13][14] of free iron-sulfur clusters are still scarce and have only been reported for selected systems, comprehensive investigations of the influence of cluster size, composition and charge on the cluster properties are of particular interest. This will allow to gain insight into fundamental processes on a strictly molecular level and to develop general concepts.…”

Section: Introductionmentioning

confidence: 99%

“…In the literature three different methods for the generation of free iron-sulfur clusters are described: (1) the generation of iron clusters and subsequent reaction of those with C 2 H 4 S, COS, or CS 2 [12,15], (2) the generation of ligated iron-sulfur anions via electrospray ionization [5], and (3) the laser ablation of binary iron-sulfur targets [9,10,14,[16][17][18][19]. These latter targets are typically fabricated by compressing a mixture of iron and sulfur powder of different compositions.…”

Section: Introductionmentioning

confidence: 99%

The challenge of generating iron-sulfur clusters

Heim

Bernhardt

Lang

2015

International Journal of Mass Spectrometry

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“…The metals include Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, Cu and many rare-earth elements. [7][8][9][10] The structures and relative energies of these complexes are only partially known from preliminary reports on density functional calculations of calcium-, scandium-, vanadium-, and copper-containing polysulfur cations. [9,10] These calculations (of which no details have been released yet) show that Ca + forms complexes with the S 3 ligand in a planar geometry and with the crownshaped cyclo-S 8 + was predicted to be most stable as a 12-membered sulfur ring with the metal ion at the center.…”

Section: Introductionmentioning

confidence: 99%

Coordination of Li⁺, Ca⁺, V⁺, and Cu⁺ to the Molecules S₈ and S₄ –A Computational Study

2005

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Keywords: Ab initio calculations / S ligands / Cluster compounds / Lithium / Calcium / Vanadium / CopperThe complex formation between the Li + cation and the sulfur homocycle S 8 has been studied by ab initio MO calculations at the G3X(MP2) level of theory. Starting with various isomers of S 8 , the formation of LiS 8 heterocycles and clusters is preferred over complexes with a monodentate ligand. The binding energies of the cation in the 23 complexes investigated range from -95 to -217 kJ·mol -1 . The global minimum structure of [LiS 8 ] + is of C 4v symmetry with the S 8 homocycle in the well-known crown conformation and four Li-S bonds of length 254.2 pm (binding energy: -156.5 kJ·mol -1 ). The S-S bonds of the various ligands are slightly weakened by the complex formation and a more or less strong bond length alternation is induced. Relatively unstable isomers of S 8 (chair, tub, exo-endo ring, branched rings, triplet chain) are partly stabilized and partly destabilized by complex forma-

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A gas-phase study of FeSn+ (n = 1-6)

Cited by 70 publications

References 1 publication

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS₂)_n⁺(n= 1, 2)

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS₂)_n⁺(n= 1, 2)

The challenge of generating iron-sulfur clusters

Coordination of Li⁺, Ca⁺, V⁺, and Cu⁺ to the Molecules S₈ and S₄ –A Computational Study

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A gas-phase study of FeSn+ (n = 1-6)

Cited by 70 publications

References 1 publication

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS2)n+(n= 1, 2)

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS2)n+(n= 1, 2)

The challenge of generating iron-sulfur clusters

Coordination of Li+, Ca+, V+, and Cu+ to the Molecules S8 and S4 –A Computational Study

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Reactions and Thermochemistry of Small Cluster Ions: Fe(CS₂)_n⁺(n= 1, 2)

Reactions and Thermochemistry of Small Cluster Ions: Fe(CS₂)_n⁺(n= 1, 2)

Coordination of Li⁺, Ca⁺, V⁺, and Cu⁺ to the Molecules S₈ and S₄ –A Computational Study