London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

Lu, Q.; Neese, Frank; Bistoni, Giovanni

doi:10.1039/c9cp01309a

Cited by 63 publications

(64 citation statements)

References 78 publications

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“…These findings are consistent with previous results from our group . However, the agreement between D3 and LED dispersion is of course not universally valid and there are notable exceptions …”

Section: Coupled Cluster Analyses Of Noncovalent Interactionssupporting

confidence: 90%

“…For instance, this partitioning can be used to discuss intramolecular interactions or, more generally, any interaction for which single point energies on the isolated fragments are not feasible. Above all, the LED scheme has found widespread applications in the analysis of strong and weak intermolecular interactions within a supermolecular approach …”

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

“…

normalΔ E_{int}^{normalC - ((), T)}

is the triples correction contribution to the interaction energy. Note that a strategy has been recently suggested to further decompose

normalΔ E_{int}^{normalC - ((), T)}

into dispersive and non‐dispersive terms …”

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

“…These systems are considered as model intermediated of CH activation reactions and their importance is demonstrated by the impressive number of experimental and theoretical studies devoted to their characterization . A thorough analysis of the TM–CH bond in agostic and σ‐complexes can be found in References and , respectively. Herein, we discuss the main findings of these studies on two representative systems, shown in Figure .…”

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

“…Left: Binding energy profiles for the Re⋯CH 4 interaction in [CpRe(CO) 2 (CH 4 )]computed at the DLPNO‐CCSD(T)/def2‐TZVPP and HF/def2‐TZVPP level of theory as a function of the inter‐fragment distance. Data were taken from Reference . Right: DLPNO‐CCSD(T)/def2‐QZVP HF and HF/def2‐QZVP energy profiles associated to the rotation of the agostic methyl group around the C α ─C β bond in the agostic [EtTiCl 3 (dmpe)] (dmpe = 1,2‐bis(dimethylphosphino)ethane).…”

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

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Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Bistoni

2019

WIREs Comput Mol Sci

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Noncovalent interactions (NCIs) play a major role in essentially all fields of chemical research. Energy decomposition analysis (EDA) schemes provide in-depth insights into their nature by decomposing interaction energies into additive contributions, such as electrostatics, polarization, and London dispersion. Although modern local variants of the "gold standard" coupled-cluster singles and doubles method plus perturbative triples (CCSD(T)) have made it possible to accurately quantify NCIs for relatively large systems, extracting chemically meaningful energy terms from such high level electronic structure calculations has been a long lasting challenge in computational chemistry. This review describes basic principles, interpretative aspects and applications of recently developed coupled clusterbased EDAs for the analysis of NCIs. The focus is on computationally efficient methods for systems with a few hundred atoms, for example, the recently introduced local energy decomposition analysis. In order to draw connections between different interpretative frameworks, these schemes are compared with other popular approaches for the quantification and analysis of NCIs, such as Symmetry Adapted Perturbation Theory and supermolecular EDAs based on mean-field as well as correlated approaches. Strengths and limitations of the various techniques are discussed. This article is characterized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Structure and Mechanism > Molecular Structures K E Y W O R D S coupled cluster, energy decomposition analysis, local correlation, local energy decomposition, London dispersion 1 | INTRODUCTIONNoncovalent interactions (NCIs), that is, attractive or repulsive forces between non-bonded atoms or molecules, are ubiquitous in chemistry. For instance, they determine the selectivity of asymmetric transformations, the formation and structure of prereactive intermediates, the folding of proteins, the structure of molecular systems in the gas and condensed phases.

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Section: Coupled Cluster Analyses Of Noncovalent Interactionssupporting

confidence: 90%

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

“…

normalΔ E_{int}^{normalC - ((), T)}

is the triples correction contribution to the interaction energy. Note that a strategy has been recently suggested to further decompose

normalΔ E_{int}^{normalC - ((), T)}

into dispersive and non‐dispersive terms …”

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

Section: Coupled Cluster Analyses Of Noncovalent Interactionsmentioning

confidence: 99%

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Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Bistoni

2019

WIREs Comput Mol Sci

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CH Functionalization Methods in Flow Conditions

Ferlin¹,

Carpisassi²,

Brufani³

et al. 2022

Handbook of CH-Functionalization

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This article will discuss the adoption of flow conditions in CH functionalization processes highlighting the possible benefits in terms of reactivity, reaction time, and/or safety of the procedure and where possible, results obtained in flow will be compared to those in batch conditions. Main features of the reactor systems will be discussed and the use of tailor‐made customized or commercially available flow system will be compared. Most recent key examples utilizing flow systems in CH functionalization reactions will be discussed including the most relevant report present in the literature until July 2021.

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Rhodium(I) Pincer Complexes of Nitrous Oxide

2019

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The synthesis of two well‐defined rhodium(I) complexes of nitrous oxide (N2O) is reported. These normally elusive adducts are stable in the solid state and persist in solution at ambient temperature, enabling comprehensive structural interrogation by 15N NMR and IR spectroscopy, and single‐crystal X‐ray diffraction. These methods evidence coordination of N2O through the terminal nitrogen atom in a linear fashion and are supplemented by a computational energy decomposition analysis, which provides further insights into the nature of the Rh–N2O interaction.

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London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

Abstract: The coupled-cluster-based local energy decomposition (LED) analysis is used to elucidate the nature of the TM–alkane interaction in alkane σ-complexes.

Cited by 63 publications

References 78 publications

Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

CH Functionalization Methods in Flow Conditions

Rhodium(I) Pincer Complexes of Nitrous Oxide

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