The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E=N–Bi, F–I), CO and BF

Esterhuysen, Catharine; Frenking, Gernot

doi:10.1007/s00214-003-0535-2

Cited by 137 publications

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“…93 EDA has been proven to be a reliable and a powerful tool, improving our understanding of the nature of chemical bonding not only in the main group, 94,95 but also in transitionmetal compounds. 96,97 Since this method is discussed in detail in the current literature, 84,90 we will describe the theory involved only briefly.…”

Section: Methodsmentioning

confidence: 99%

The nature of Ru–NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes—a computational study

et al. 2012

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2012The nature of Ru-NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes-a computational study DALTON TRANSACTIONS, CAMBRIDGE, v. 41, n. 24, Ruthenium complexes including nitrosyl or nitrite complexes are particularly interesting because they can not only scavenge but also release nitric oxide in a controlled manner, regulating the NO-level in vivo.The judicious choice of ligands attached to the [RuNO] core has been shown to be a suitable strategy to modulate NO reactivity in these complexes. In order to understand the influence of different equatorial ligands on the electronic structure of the Ru-NO chemical bonding, and thus on the reactivity of the coordinated NO, we propose an investigation of the nature of the Ru-NO chemical bond by means of energy decomposition analysis (EDA), considering tetraamine and tetraazamacrocycles as equatorial ligands, prior to and after the reduction of the {RuNO} 6 moiety by one electron. This investigation provides a deep insight into the Ru-NO bonding situation, which is fundamental in designing new ruthenium nitrosyl complexes with potential biological applications.

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Section: Methodsmentioning

confidence: 99%

The nature of Ru–NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes—a computational study

et al. 2012

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“…Others, e.g. Frenking, [17] seek insight into chemical bonding from an energy decomposition analysis (EDA) using the results of modern quantum chemistry for molecules with various types of chemical bonds. This can be thought of as a refinement of the discussion about the roles of kinetic or potential energies and whether one or the other is www.intechopen.com Advances in Quantum Theory 110 the key to the covalent stabilization.…”

Section: The Current Impassementioning

confidence: 99%

The Role of Quantum Dynamics in Covalent Bonding – A Comparison of the Thomas-Fermi and Hückel Models

Nordholm¹,

Bacskay²

2012

Advances in Quantum Theory

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“…Further details on the EDA method [48,49] and its application to the analysis of the chemical bond [50,51] can be found in the literature. We also analyzed the electronic charge distribution of some molecules with the atoms-in-molecules (AIM) method, [52] which was performed at the BP86/ TZVPP level of theory with a locally modified version of the AIMPAC program package.…”

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Distinguishing Carbones from Allenes by Complexation to AuCl

Esterhuysen

Frenking

2011

Chemistry A European J

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Quantum chemical calculations have been performed for the dicoordinated carbon compounds C(PPh(3))(2), C(NHC(Me))(2), R(2) C=C=CR(2) (R = H, F, NMe(2)), C(3)O(2), C(CN)(2)(-) and N-methyl-substituted N-heterocyclic carbene (NHC(Me)). The geometries of the complexes in which the dicoordinated carbon molecules bind as ligands to one and two AuCl moieties have been optimized and the strength and nature of the metal-ligand interactions in the mono- and diaurated complexes were investigated by means of energy decomposition analysis. The goal of the study is to elucidate the differences in the chemical behavior between carbones, allenes and carbenes. The results show that carbones bind one and two AuCl species in η(1) fashion, whereas allenes bind them in η(2) fashion. Compounds with latent divalent carbon(0) character can coordinate in more than one way, with the dominant mode indicating the degree of carbone or allene character. The calculated structures of the mono- and diaurated tetraaminoallenes (TAAs) reveal that TAAs exhibit a chameleon-like behavior: The bonding situation in the equilibrium structure is best described as allene [(R(2)N)(2)]C=C=C[(NR(2))(2)] in which the central carbon atom is a tetravalent C(IV) species, but the reactivity suggests that TAAs should be considered as divalent C(0) compounds C{C[(NR(2))(2)]}(2), that is, as "hidden" carbones. Carbon suboxide binds one AuCl preferentially in the η(1) mode, whereas the equilibrium structures of the η(1)- and η(2)-bonded diaurated complex are energetically nearly degenerate. The doubly negatively charged isoelectronic carbone C(CN)(2)(2-) binds one and two AuCl very strongly in characteristic η(1) fashion. The N-heterocyclic carbene complex, [NHC(Me)(AuCl)], possesses a high bond dissociation energy (BDE) for the splitting off of AuCl. The diaurated NHC adduct, [NHC(Me)(AuCl)(2)], has two η(1)-bonded AuCl moieties that exhibit aurophilic attraction, which yield a moderate bond strength that might be large enough for synthesizing the complex. The BDE for the second AuCl in [NHC(Me)(AuCl)(2)] is clearly smaller than the values for the second AuCl in doubly aurated carbone complexes.

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The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E=N–Bi, F–I), CO and BF

Cited by 137 publications

References 0 publications

The nature of Ru–NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes—a computational study

The nature of Ru–NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes—a computational study

The Role of Quantum Dynamics in Covalent Bonding – A Comparison of the Thomas-Fermi and Hückel Models

Distinguishing Carbones from Allenes by Complexation to AuCl

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