Review of Experimental GAPT and Infrared Atomic Charges in Molecules

Richter, Wagner E.; Duarte, Leonardo J.; Silva, Arnaldo F.; Bruns, Roy E.

doi:10.5935/0103-5053.20160105

Cited by 7 publications

(8 citation statements)

References 38 publications

(47 reference statements)

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“…It is worth mentioning that GAPT belongs to the select group of models that are accessible by both theory and experiment, and a compilation of experimentally determined GAPTs was published just a few years ago. 22 Two recent and very interesting contributions from Cho et al 15 and Manz 16 reported careful statistical analyses over more than 20 different schemes for computing atomic charges. Although aiming at different goals, they report similar results concerning the correlation between the various partition schemes.…”

Section: ■ Introductionmentioning

confidence: 99%

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Are “GAPT Charges” Really Just Charges?

Richter

Duarte

Bruns

2021

J. Chem. Inf. Model.

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Generalized atomic polar tensor (GAPT) has turned into a very popular charge model since it was proposed three decades ago. During this period, several works aiming to compare different partition schemes have included it among their tested models. Nonetheless, GAPT exhibits a set of unique features that prevent it from being directly comparable to “standard” partition schemes. We take this opportunity to explore some of these features, mainly related to the need of evaluating multiple geometries and the dynamic character of GAPT, and show how to obtain the static and dynamic parts of GAPT from any static charge model in the literature. We also present a conceptual evaluation of charge models that aims to explain, at least partially, why GAPT and quantum theory of atoms in molecules (QTAIM) charges are strongly correlated with one another, even though they seem to be constructed under very different frameworks. Similar to GAPT, infrared charges (also derived from atomic polar tensors of planar molecules) are also shown to provide an improved interpretation if they are described as a combination of static charges and changing atomic dipoles rather than just experimental static atomic charges.

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Section: ■ Introductionmentioning

confidence: 99%

“…Since then, GAPTs have been used in hundreds of applications. It is worth mentioning that GAPT belongs to the select group of models that are accessible by both theory and experiment, and a compilation of experimentally determined GAPTs was published just a few years ago …”

Section: Introductionmentioning

confidence: 99%

Are “GAPT Charges” Really Just Charges?

Richter

Duarte

Bruns

2021

J. Chem. Inf. Model.

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“…The following numerical results were obtained using the same approach as in earlier studies on the CCTDP model; ,,,, the required inputs are the same. The geometry was optimized using Gaussian09, which also provided the raw IR frequencies and intensities and the Hessian matrix.…”

Section: Theorymentioning

confidence: 99%

AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level

et al. 2021

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We present a complete theoretical protocol to partition infrared intensities into terms owing to individual atoms by two different but related approaches: the atomic contributions (ACs) show how the entire molecular vibrational motion affects the electronic structure of a single atom and the total infrared intensity. On the other hand, the dynamic contributions (DCs) show how the displacement of a single atom alters the electronic structure of the entire molecule and the total intensity. The two analyses are complementary ways of partitioning the same total intensity and conserve most of the features of the total intensity itself. Combined, they are called the AC/DC analysis. These can be further partitioned following the CCTDP (or CCT) models according to the population analysis chosen by the researcher. The main conceptual features of the equations are highlighted, and representative numerical results are shown to support the interpretation of the equations. The results are invariant to rotation and translation and can readily be extended to molecules of any size, shape, or symmetry. Although the AC/DC analysis requires the choice of a charge model, all charge models that correctly reproduce the total molecular dipole moment can be used. A fully automated protocol managed by the Placzek program is made available, free of charge and with input examples.

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“…Since then GAPTs have been used in hundreds of applications. It is worth mentioning that GAPT charges belong to the select group of charges accessible by both theory and experiment, and a compilation of experimentally determined GAPT charges was published just a few years ago [22].…”

Section: Introductionmentioning

confidence: 99%

Are GAPT Charges Really Charges?

Richter

Duarte²,

Bruns³

2021

Preprint

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<pre>GAPT has turned into a very popular charge model since it was proposed three decades ago. During this period, several works aiming to compare different partition schemes have included it among their tested models. Nonetheless, GAPT exhibits a set of unique features that prevent it from being directly comparable to "standard" partition schemes. We take this opportunity the explore some of these features, mainly related to the need of evaluating multiple geometries and the dynamic character of GAPT, and show how to obtain the static and dynamic parts of GAPT from any static charge model in the literature. We also present a conceptual evaluation of charge models that aims to explain, at least partially, why GAPT and QTAIM charges are strongly correlated to one another, even though they seem to be constructed under very different frameworks. Not only are they the sole models whose definitions admit direct comparison between theoretical and experimental values, both are deeply ingrained with the response of the electronic density to nuclear displacements. </pre><div><br></div>

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Review of Experimental GAPT and Infrared Atomic Charges in Molecules

Cited by 7 publications

References 38 publications

Are “GAPT Charges” Really Just Charges?

Are “GAPT Charges” Really Just Charges?

AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level

Are GAPT Charges Really Charges?

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