Halogen Bonds in Clathrate Cages: A Real Space Perspective

Guevara‐Vela, José Manuel; Ochoa-Resendiz, David; Costales, Aurora; Hernández‐Lamoneda, Ramón; Pendás, Ángel Martín

doi:10.1002/cphc.201800474

Cited by 21 publications

(19 citation statements)

References 45 publications

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“…Fortunately, H-bond cooperativity is already important in small water clusters, where it has been extensively studied both experimentally and theoretically [25,26,63,147,156,[158][159][160][161][162][163][164][165]. These systems provide a simple way of testing the accuracy of DFT approximations in describing non-additivity, since very accurate benchmarks are readily available.…”

Section: Cooperative Hydrogen-bonding In Small Clustersmentioning

confidence: 99%

Perspective: How good is DFT for water?

Gillan

Alfè

Michaelides

2016

The Journal of Chemical Physics

657

687

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This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: 1. The treatment of open-shell and inherently multiconfig-urational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). 2. The treatment of noncovalent interactions. 3. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. 4. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). 5. The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. 6. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. The review is a snapshot of a rapidly moving field, and-like Marcel Duchamp-we hope to convey progress in a stimulating way. Published by AIP Publishing. [http://dx.

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Section: Cooperative Hydrogen-bonding In Small Clustersmentioning

confidence: 99%

Perspective: How good is DFT for water?

Gillan

Alfè

Michaelides

2016

The Journal of Chemical Physics

657

687

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“…Eskandari et al, for example, discarded the formation of halogen bonding by fluorine [ 102 ]. In contrast, Madzhidov and coworkers found [ 103 ] that the interaction between different organoselenium molecules and diiodine indeed complies with the definition of a halogen bond, and Guevara-Vela et al shown that the dihalogen-water cage interactions in the 5

and 5

clathrate cages can be considered as halogen bonding [ 104 ].…”

Section: Selected Applications Of the Iqa Methodologymentioning

confidence: 99%

Interacting Quantum Atoms—A Review

et al. 2020

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The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it. Second, we expect it to act as an up-to-date reference of recent developments related to IQA. Finally, we want it to highlight a non-exhaustive, yet representative set of showcase examples about how to use IQA to shed light in different chemical problems. To accomplish this, we start by providing a brief context to justify the development of IQA as a real space alternative to other existent energy partition schemes of the non-relativistic energy of molecules. We then introduce a self-contained algebraic derivation of the methodological IQA ecosystem as well as an overview of how these formulations vary with the level of theory employed to obtain the molecular wavefunction upon which the IQA procedure relies. Finally, we review the several applications of IQA as examined by different research groups worldwide to investigate a wide variety of chemical problems.

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“…The last‐mentioned circumstance has provided many useful insights about the energetic relationship among the constituents of a system. Indeed, the IQA procedure has been widely successful in the examination of a large variety of chemical problems such as intra‐ and intermolecular hydrogen bonds, the nature of halogen bonding or dihydrogen interactions, the character of chemical bonding in excited states, and the description of the metal–ligand interplay in coordination complexes . Additionally, the IQA analysis has been applied to study the role of water clusters in the production of acid rain, to examine nonclassical contributions in lone pair‐ and anion‐ π interactions, and lately to determine and quantify the spatial localization of the electronic correlation within a chemical bond or to shed light on the nature of chalcogenide bonds .…”

Section: Introductionmentioning

confidence: 99%

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

et al. 2020

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We describe an efficient implementation of the partition of the second-order Møller-Plesset (MP2) correlation energy within the interacting quantum atoms (IQA) energy decomposition. We simplify the IQA integration bottleneck by considering only the occupied to virtual elements of the second order reduced density matrix, a procedure that reduces substantially the size of the two-electron matrix, which has to be addressed. The algorithmic improvements described herein allow to perform the decomposition of the MP2 correlation energy for medium size molecular systems using moderate computational resources. We expect that the methods developed in this investigation will prove useful to understand electron correlation effects through a real space perspective. K E Y W O R D S electronic correlation, interacting quantum atoms, MP2

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Halogen Bonds in Clathrate Cages: A Real Space Perspective

Cited by 21 publications

References 45 publications

Perspective: How good is DFT for water?

Perspective: How good is DFT for water?

Interacting Quantum Atoms—A Review

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

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