A natural scheme for the quantitative analysis of the magnetically induced molecular current density using an oriented flux-weighted stagnation graph. I. A minimal example for LiH

Berger, Raphael J. F.; Dimitrova, Maria

doi:10.1039/d2cp02262a

Cited by 4 publications

(6 citation statements)

References 42 publications

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“…The current density induced by a magnetic field perpendicular to the Li–H bond (from now on marked as B ⊥ ) was examined already in 1960s, 17 and has been a subject of numerous analyses ever since. 18–21…”

Section: Resultsmentioning

confidence: 99%

“…The centers of these two vortices are represented by SLs of different topologies: for AV the SL is a straight line, and for TV – the SL is a closed loop perpendicular to the Li–H bond. 19,21…”

Section: Resultsmentioning

confidence: 99%

“…was examined already in 1960s, 17 and has been a subject of numerous analyses ever since. [18][19][20][21] A lot can be learned from the , where b,g A {x,y,z}, and q g is a shorthand notation for spatial derivatives, inform about possible types of critical points (CPs) of -J B> field. 6 They can be isolated or form open or closed paths -in QCT referred to as ''stagnation lines (SLs)''.…”

Section: Introductionmentioning

confidence: 99%

“…The centers of these two vortices are represented by SLs of different topologies: for AV the SL is a straight line, and for TV -the SL is a closed loop perpendicular to the Li-H bond. 19,21 With this picture emerging from the topology of -J B> , we now explore the O B> scalar function. Its derivation is inspired by one of the velocity-gradient-based vortex extraction techniques.…”

Section: Introductionmentioning

confidence: 99%

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Topological data analysis of vortices in the magnetically-induced current density in LiH molecule

Olejniczak

Tierny

2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Topological data analysis of vortices in the magnetically-induced current density in LiH molecule

Olejniczak

Tierny

2023

Phys. Chem. Chem. Phys.

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“…Such comparison is even more important because the chemical shift is observable. In contrast, most of the NICS indices are not, and only recently was it proven that the integral NICS index introduced by Stanger, 38 INICS, 39,40 was physically justified through its relation to the ring current via Ampere−Maxwell's law as demonstrated by Berger et al 41,42 4.3. Use of the HOMA Formula to Study Acyclic Molecules.…”

Section: Homa Index For Molecules Containing Heteroatomsmentioning

confidence: 99%

HOMA Index Establishes Similarity to a Reference Molecule

Dobrowolski,

Ostrowski

2023

J. Chem. Inf. Model.

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The article shows that the definition of the HOMA index of geometrical aromaticity satisfies the axioms of a similarity function between the examined and benzene ring. Consequently, for purely mathematical reasons, the index works exceptionally well as an index of aromaticity: it expresses a geometric similarity to the archetypal aromatic benzene. Thus, if the molecule is geometrically similar to benzene, then it is also chemically similar, and therefore, it is aromatic. However, the similarity property legitimizes using the HOMA-like indices to express similarity to molecules other than benzene, whether cyclic or linear and existing or hypothetical. The paper demonstrates an example of HOMA-similarity to cyclohexane, which expresses a (relaxed)-saturicity property not accompanied by strong structural strains or steric hindrances. Further, it is also shown that the HOMA index can evaluate the properties of whole molecules, such as 25 unbranched catacondensed isomers of hexacene. The index exhibits a significant quadratic correlation with the total energy differences of planar isomers from which the nonplanar ones deviate. Moreover, the HOMA index of hexacene isomers significantly correlates with the Kekulé count connected to the resonance energy in the Hückel approximation. As a result, the study shows that the HOMA index can be used not only for aromaticity analyses but also as a general chemical descriptor applicable to rings, chains, composed molecular moieties, or even whole molecules.

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Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

Franzke,

Holzer

2023

The Journal of Chemical Physics

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We present a gauge-origin invariant exact two-component (X2C) approach within a modern density functional framework, supporting meta-generalized gradient approximations such as TPSS and range-separated hybrid functionals such as CAM-B3LYP. The complete exchange-correlation kernel is applied, including the direct contribution of the field-dependent basis functions and the reorthonormalization contribution from the perturbed overlap matrix. Additionally, the finite nucleus model is available for the electron-nucleus potential and the vector potential throughout. Efficiency is ensured by the diagonal local approximation to the unitary decoupling transformation in X2C as well as the (multipole-accelerated) resolution of the identity approximation for the Coulomb term (MARI-J, RI-J) and the seminumerical exchange approximation. Errors introduced by these approximations are assessed and found to be clearly negligible. The applicability of our implementation to large-scale calculations is demonstrated for a tin pincer-type system as well as low-valent tin and lead complexes. Here, the calculation of the Sn nuclear magnetic resonance shifts for the pincer-type ligand with about 2400 basis functions requires less than 1 h for hybrid density functionals. Further, the impact of spin–orbit coupling on the nucleus-independent chemical shifts and the corresponding ring currents of all-metal aromatic systems is studied.

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A natural scheme for the quantitative analysis of the magnetically induced molecular current density using an oriented flux-weighted stagnation graph. I. A minimal example for LiH

Abstract: OFW-stagnation graph of LiH with the results from a current density analysis. Assigning the weight values of the line segments forming loops yields uniquely defined vortex fluxes (ring currents): 1.4 + 3.2 = 4.6 nA T−1 (toroidal) and 3.8 nA T−1 (hydride) vortex flux.

Cited by 4 publications

References 42 publications

Topological data analysis of vortices in the magnetically-induced current density in LiH molecule

Topological data analysis of vortices in the magnetically-induced current density in LiH molecule

HOMA Index Establishes Similarity to a Reference Molecule

Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

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