Six questions on topology in theoretical chemistry

Ayers, Paul L.; Boyd, Russell J.; Bultinck, Patrick; Caffarel, Michel; Carbó‐Dorca, Ramon; Causa, Mariella; Ciosłowski, Jerzy; Contreras‐García, Julia; Cooper, David L.; Coppens, Philip; Gatti, Carlo; Grabowsky, Simon; Lazzeretti, Paolo; Macchi, Piero; Pendás, Ángel Martín; Popelier, Paul L. A.; Ruedenberg, Klaus; Rzepa, Henry; Savin, Andreas; Sax, Alexander F.; Schwarz, W. H. Eugen; Shahbazian, Shant; Silvi, Bernard; Solà, Miquel; Tsirelson, Vladimir G.

doi:10.1016/j.comptc.2014.09.028

Cited by 104 publications

(77 citation statements)

References 89 publications

(89 reference statements)

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“…The comparison of key topologi-cal indices of quantum chemically computed and experimentally determined charge density distributions has become an important field. In many cases the qualitative features of experimentally and theoretically derived densities agree well but the question whether a topological analysis provides measurable quantities is still open [59]. The theoretical approach should rather be seen as providing an intelligible link between experiment and theory.…”

Section: Topological Analysis Of the Electron Densitymentioning

confidence: 88%

Electronic structure theory to decipher the chemical bonding in actinide systems

Dognon

2017

Coordination Chemistry Reviews

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International audienceThe chemical bonding in actinide compounds is usually analysed by inspecting the shape and the occupation of the orbitals or by calculating bond orders which are based on orbital overlap and occupation numbers. However, this may not give a definite answer because the choice of the partitioning method may strongly influence the result possibly leading to qualitatively different answers. In this review, we summarized the state-of-the-art of methods dedicated to the theoretical characterisation of bonding including charge, orbital, quantum chemical topology and energy decomposition analyses. This review is not exhaustive but aims to highlight some of the ways opened up by recent methodological developments. Various examples have been chosen to illustrate this progress

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Section: Topological Analysis Of the Electron Densitymentioning

confidence: 88%

Electronic structure theory to decipher the chemical bonding in actinide systems

Dognon

2017

Coordination Chemistry Reviews

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“…QTAIM and IQA have helped decipher the nature of halogen 186,[196][197][198] and hydrogen 168,[199][200][201][202] bonds, but discussion on their use within the context of London dispersion interactions is still ongoing. 203 Even if QTAIM can be used for visualizing van der Waals interactions, interpreting the results is by no means "black-box." Additionally, QTAIM analysis is generally computationally expensive, thereby preventing its application to large systems.…”

Section: Applicability and Usefulness Of Visualization Toolsmentioning

confidence: 99%

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

Pastorczak¹,

Corminbœuf²

2017

The Journal of Chemical Physics

103

102

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Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wavefunction or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in this complexity leaving the results obtained difficult to rationalize. To handle this overabundance of information, computational chemists have developed tools and methodologies that assist in composing a more intuitive picture that permits better understanding of the intricacies of chemical behavior. In particular, the fundamental comprehension of phenomena governed by non-covalent interactions is not easily achieved in terms of either the total wavefunction or the total electron density, but can be accomplished using more informative quantities. This perspective provides an overview of these tools and methods that have been specifically developed or used to analyze, identify, quantify, and visualize non-covalent interactions. These include the quantitative energy decomposition analysis schemes and the more qualitative class of approaches such as the Non-covalent Interaction index, the Density Overlap Region Indicator, or quantum theory of atoms in molecules. Aside from the enhanced knowledge gained from these schemes, their strengths, limitations, as well as a roadmap for expanding their capabilities are emphasized. ©2017Author(s

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“…Different types of bonding can be revealed by various topological methods, each based on different scalar fields. [18] This chapter deals with a new interpretative tool, NCI (standing for Non-Covalent Interactions), for revealing non-covalent interactions, which tries to brind some intuitive order into this fuzzy set of ideas.…”

Section: Introductionmentioning

confidence: 99%

A Complete NCI Perspective: From New Bonds to Reactivity

Narth¹,

Maroun²,

Boto³

et al. 2016

Challenges and Advances in Computational Chemistry and Physics

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The Non-Covalent Interaction (NCI) index is a new topological tool that has recently been added to the theoretical chemist's arsenal. NCI fills a gap that existed within topological methods for the visualization of non-covalent interactions. Based on the electron density and its derivatives, it is able to reveal both attractive and repulsive interactions in the shape of isosurfaces, whose color code reveals the nature of the interaction. It is interesting to note that NCI can even be calculated at the promolecular level, making it a suitable tool for big systems, such as proteins or DNA. Within this chapter we will review the main characteristics of NCI, its similarities with and differences from previous approaches. Special attention will be paid to the visualization of new interaction types. Being based on the electron density, NCI is not only very stable with respect to the calculation method, but it is also a suitable tool for detecting new bonding mechanisms, since all such mechanisms should have a detectable effect on the electron density. This type of approach overcomes the limitations of bond definition, revealing all interaction types, irrespective of whether they have a name or have previously been identified. Finally, we will show how this tool can be used to understand chemical change along a chemical reaction. We will show several examples of torquoselectivity and put forward an explanation of selectivity based on secondary interactions which is complementary to the historical orbital approach.A complete NCI perspective: from new bonds to reactivity 3

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Six questions on topology in theoretical chemistry

Cited by 104 publications

References 89 publications

Electronic structure theory to decipher the chemical bonding in actinide systems

Electronic structure theory to decipher the chemical bonding in actinide systems

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

A Complete NCI Perspective: From New Bonds to Reactivity

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