Hedge Funds' Activism: A New Trend of Convergence toward Private Equity in Public Firms?

Gatti, Stefano; Battistini, Chiara

doi:10.1002/9781118267011.ch9

Cited by 2 publications

(2 citation statements)

References 13 publications

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“…Solvent effect is accounted for by using the COSMO (conductor-like screening model) approach. [31][32][33] QTAIM analysis of the electron density was implemented using AIMPAC 34 and SF_ESI 35 codes.…”

Section: Methodsmentioning

confidence: 99%

CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study

et al. 2010

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In this work a density functional theory study of the CO addition reaction to FeIFeI and FeIFeII models of the active site of [FeFe] hydrogenases is presented. A series of model complexes, ranging from simple diiron model complexes of the binuclear [2Fe]H subcluster to the full H-cluster, have been investigated. For each system, the thermodynamic parameters for the CO adduct formation, a reaction that mimics the enzyme CO inhibition, were computed. Parallel to the investigation of the CO addition reaction, the structural features of the various FeIFeI and FeIFeII species have been evaluated, with particular attention to the issue of the ligand arrangement as a function of the redox state. CO affinity depends on the redox state of the model and the chemical nature of its ligands. FeIFeII species are more favorable to form the CO adducts than the reduced FeIFeI species. According to the computed free energies and enthalpies for the CO adduct formation from Fe2(pdt)(CO)5L models, the CO affinity follows the ligand sequence L = SCH3 − > CN− > PPh3 > CO (FeIFeI) and L = CO > CN− > PPh3 > SCH3 − (FeIFeII). As the models become more similar to the H-cluster, the CO affinity increases, although the FeIFeI CO -inhibited H-cluster is not stable. The bonding properties of the models considered have been investigated by means of the quantum theory of atoms in molecules approach. Upon CO addiction, the new Fe−C bond is formed to the detriment of the Fe−Fe bonds and, to a lesser extent, the Fe−S bonds. Regarding the FeIFeII systems investigated, the spin density is initially localized on the rotated Fe atom, and the formation of the CO adducts results in a delocalization of the spin density. Consequently, the FeIFeII CO-inhibited forms are better described as (Fe+1.5)2.

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Section: Methodsmentioning

confidence: 99%

CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study

et al. 2010

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“…For example, all the CPs of Ge are located, even if the effective nucleus is shrunk to only one shell, but this is not possible for chlorine (both in NaCl and in Cl 2 ), for which the K -, L + , and Lshells do not fulfill the local Morse sum using the default parameters of our modified NR. Popelier 32 and Gatti 72 have published finding the full topology of L(r) by using the eigenvectorfollowing method, 73 which we have also implemented using a transformation to spherical coordinates in core shells, as described above. By comparing to our modified NR method, we have found that eigenvector-following does not improve on the results of our method in terms of efficiency or success in locating CPs of L(r), so we have opted for the simpler NR approach.…”

Section: T H Imentioning

confidence: 99%

Topological Characterization of the Electron Density Laplacian in Crystals. The Case of the Group IV Elements

Otero-de-la-Roza

Luaña

2010

J. Chem. Theory Comput.

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We discuss the rigorous characterization of the electron density Laplacian of crystals in terms of its topological properties: critical points (CPs), zero flux surfaces, and accumulation and depletion basins. Comparison with the atomic shell structure is exploited to characterize the numerous core critical points so that the important effort is applied to the more significant valence structure. Efficient algorithms are adapted or newly developed for the main tasks of topological study: finding the critical points, determining the 1D and 2D bundles of (3, − 1) and (3, + 1) CPs, and integrating well-defined properties within the accumulation and depletion basins. As an application of the tools and concepts developed we perform a quantitative analysis of chemical bonding on group IV semiconductors, mainly devoted to the properties of the diamond phase but also including the main effects of allotropy influences on these elements. The topological analysis of the Laplacian provides a complementary and very different image than the topology of the electron density. Whereas the Laplacian graphs show a qualitative agreement with Lewis classical model, the basin population analysis excludes direct quantitative relationships with Lewis pair and octet rules. In addition to the expected core and valence basins, all group IV elements show very important interstitial basins, that accumulate a large number of electrons and dominate the compressibility behavior of the crystals.

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Hedge Funds' Activism: A New Trend of Convergence toward Private Equity in Public Firms?

Cited by 2 publications

References 13 publications

CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study

CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study

Topological Characterization of the Electron Density Laplacian in Crystals. The Case of the Group IV Elements

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