Quantum topology of molecular charge distributions. 1

Bader, R. F. W.; Anderson, Susan; Duke, A. J.

doi:10.1021/ja00500a006

Cited by 244 publications

(142 citation statements)

References 5 publications

(7 reference statements)

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“…The calculated values of the charge density (r) at the bond critical points in the molecular plane (a bond critical point is defined as the point on the line of maximum charge density linking two nuclei where r reaches its minimum value [12,13]), shown in Fig. 3, are also in agreement with these conclusions.…”

Section: Resultssupporting

confidence: 81%

“…Intramolecular interactions can also be studied from the comparison between geometric angles and the corresponding angles defined by the associated paths (the bond path is defined as the path of maximum electron density forming a pair of bonded nuclei [12,13]). …”

Section: Resultsmentioning

confidence: 99%

“…The analysis of the wave functions in terms of the charge distribution was carried out by Bader's topological method [12][13][14], using the PROAIM package [14].…”

Section: Scf-mo Calculationsmentioning

confidence: 99%

“…To analyse the molecular charge density, Baders's topological method [12][13][14] is used, as it constitutes an adequate method for the characterization of the various interactions present in a molecular system in terms of interactions between atoms or between molecular fragments. In addition, the -CH 3 internal rotation is analysed and its effects on the molecular properties discussed.…”

Section: Introductionmentioning

confidence: 99%

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Molecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)

Fausto

Beja

Paixão

1997

Journal of Molecular Structure

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A concerted X-ray and ab initio SCF-MO study of the structure and charge density of p-methoxybenzoic acid (anisic acid) is reported. An extensive X-ray data set (7401 reflections) was measured on a single crystal using Mo Ka radiation and the structure refined with 2121 unique reflections, leading to a final R(F)-factor of 0.047 calculated for reflections with I Ͼ 2j. The molecular geometry of crystalline anisic acid, where the molecules dimerize via a moderately strong CyO-H … O hydrogen bond, is compared with that of the isolated molecule, resulting from SCF-MO ab initio calculations. A topological analysis of the molecular charge density was performed using Bader's method to gain insight into the dominant intra-and intermolecular interactions in this compound. In particular, the effects of the substituents on the observed distortions of the benzene ring were investigated as well as the internal rotation of the methyl group. ᭧ 1997 Elsevier Science B.V.

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Section: Resultssupporting

confidence: 81%

Section: Resultsmentioning

confidence: 99%

“…The analysis of the wave functions in terms of the charge distribution was carried out by Bader's topological method [12][13][14], using the PROAIM package [14].…”

Section: Scf-mo Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Molecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)

Fausto

Beja

Paixão

1997

Journal of Molecular Structure

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“…For a distribution of electronic charge associated with a nuclear configuration X the topological properties can be condensed into the number of different types of critical points of q(r, X), that is, where the associated gradient vector Δ q(r, X) vanishes. In seventies, Bader's brilliant research program eventually established topological analysis of charge density as one of the most effective tools of modern computational chemistry [72][73][74]. The mathematical foundations as well as the available computational results were reviewed comprehensively [75][76][77].…”

Section: Topological Analysismentioning

confidence: 99%

Chemical structure and reactivity by means of quantum chemical topology analysis

Andrés

González-Navarrete

Safont

2015

Computational and Theoretical Chemistry

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Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure-property relationships, and hence in predicting physical and chemical properties of compounds. Even though the contemporary high standards in determination, using both theoretical methods and experimental techniques, questions of chemical bonds as well as their evolution along a reaction pathway are still highly controversial. This paper presents a working methodology to determine the structure and chemical reactivity based on the quantum chemical topology analysis.QTAIM and ELF frameworks, based on the topological analysis of the electron density and the electron localization function, respectively, have been used. We have selected two examples studied by the present approach, to show its potential: (i) QTAIM study on the α -Ag 2 WO 4 , for the simulation of Ag nucleation and formation on α -Ag 2 WO 4 provoked in this crystal by the electron-beam irradiation. (ii) An ELF and Thom´s catastrophe theory study for the reaction pathway associated with the decomposition of stable planar hypercoordinate carbon species, CN 3 Mg 3 + .3Chemistry is the science of substances: their structure, their properties, and the reactions that change them into other substances, as Linus These procedures are hugely successful and they can be considered as an energeticsdriven approach to computational theoretical and chemistry. Then, this research field constitutes a central application of quantum chemistry to the study of stationary points of PESs [53] and the pathways connecting them. The shape of an adiabatic PES is conventionally regarded as a function of the nuclear skeleton, ignoring the wealth of information that can be provided by the total electronic charge density distribution ρ(r).The driving force for the nuclear motion is the potential, which arises from In this context, the electronic structure of a molecule is described in real space terms using topological analysis. Beyond the well-known approach of the QTAIM, which relies on the properties of the electron density ρ(r) when atoms interact, topological analysis of different scalar functions can be employed, such as the electron localization function (ELF) method [90][91][92][93]. Originally, ELF can be developed based on the conditional pair density [90] or can be derived from the kinetic energy density [94].In the latter context, ELF is seen as the scaled difference between the positive kinetic energy density and the von Weizsäcker term [95], whereby the scaling function is the 8 kinetic energy density of the homogeneous electron gas (Thomas-Fermi term) [96,97]. The pictures of a molecule as drawn by the QTAIM and ELF analysis are complementary. Thus, the QTAIM analysis is based on the topology of the electron density ρ(r), whereas the ELF analysis is based on the topology of the electron localization function using the conditional probability for the same spin pairs which is closely related to the local excess of kinetic energy due to the Paul...

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On characterization of molecular surfaces

Randić

Krilov

1997

Int. J. Quant. Chem.

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We consider the problem of quantitative characterization of the molecular surface. We start with a set of matrices, the elements of which give interatomic separation and higher powers of the separations. Averaged row sums of individual matrices suitably normalized give molecular profiles. The problem that we consider is how to generalize this approach to 2-dimensional and 3-dimensional objects. By using a large number of random points distributed over the molecular surface or molecular volume, respectively, we arrive at matrices from which one can extract invariants that offer a good characterization of the molecular surface and the molecular volume. It is suggested that the ratio VrS, where V and S are components of the volume and surface profile for a molecule, respectively, represents a novel shape index.* Some may think that size is a well understood concept but how is one to decide on the relative size of two molecules, one which has more atoms of smaller size and the other fewer atoms of larger size. Is molecular volume rather than the number of atoms to be a measure of size?† This avenue has not yet been much investigated.

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Quantum topology of molecular charge distributions. 1

Cited by 244 publications

References 5 publications

Molecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)

Molecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)

Chemical structure and reactivity by means of quantum chemical topology analysis

On characterization of molecular surfaces

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