A distributed multipole analysis of the charge densities of some aromatic hydrocarbons

Price, S.L.

doi:10.1016/0009-2614(85)85099-5

Cited by 47 publications

(32 citation statements)

References 24 publications

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“…According to the ionization potential decrease from benzene (9.25 eV) to anthracene (7.85 eV) the latter is expected to have an activation energy of about 1.5-2.5 kJ/mol for the reaction with O atoms. This is also in accordance to Price [11], who calculated increasing charge densities in the series benzene, naphthalene and anthracene which simplify an electrophilic attack in this order.…”

Section: Methodssupporting

confidence: 60%

Investigation of the Reaction of Naphthalene with 0(³P) in the Gas Phase

Frerichs

Koch

Tappe

et al. 1989

Zeitschrift Für Naturforschung A

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The rate of the reaction between naphthalene and atomic oxygen in the electronic ground state was determined in a discharge flow system with mass spectrometric detection for temperatures between 362 and 773 K. All measurements were performed in an excess of O atoms over hydrocar bon. The second order rate constant was determined to be ( 909 + 196 \ , , , k(T) = (1.14 + 0.87) • 10 exp ( -------j cm3 moP 1 s"1.Kinetic data are compared with data about the reactions of other aromatic substances and atomic oxygen in the ground state. Some possible reaction channels are discussed.

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Section: Methodssupporting

confidence: 60%

Investigation of the Reaction of Naphthalene with 0(³P) in the Gas Phase

Frerichs

Koch

Tappe

et al. 1989

Zeitschrift Für Naturforschung A

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“…The molecular polarizabilities were either determined experimentally or calculated from atomic increments [15]. The quadrupole moments were calculated by Price [12] using quantum mechanical methods.…”

Section: Resultsmentioning

confidence: 99%

The driving force for solute retention in electron donor-acceptor chromatography: Electrostatic versus charge-transfer interactions

1998

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SummaryCharge-transfer interactions are often assumed to be dominant among the noncovalent interactions that govern the solute retention in electron donor-acceptor chromatography. This popular view, however, has been called into question by recent studies that suggest an important role for electrostatic interactions in the formation of donor-acceptor complexes. We reported here an experimental investigation concerning the question as to whether charge-transfer or electrostatic interactions are the driving force for solute retention in donoracceptor chromatography. Using three chromatographic systems composed of a dinitrobenzene derived stationary phase and a hexane based mobile phase, we determined retention factors for a range of aliphatic and aromatic hydrocarbons and correlated them with molecular properties that describe the solute's dispersion, charge-transfer, and electrostatic characteristics. It was found that the molecular polarizability and ionization potential give either very poor or no correlation with solute retention whereas the molecular quadrupole moment is a linear function of the logarithmic retention factor. These results were interpreted as showing that electrostatic, rather than charge-transfer or dispersion, interactions play a major role in determining solute retention. The dominance of the electrostatic interactions over the other noncovalent interactions was discussed in terms of distance dependency of the interaction energy.Dedicated to Professor John H. Knox on the occasion of his 70th birthday.

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“…58 As DMA provides an accurate description of the molecular charge density, it can be used to study intermolecular interactions and to rationalize chemical bonding in different problems. 30,[63][64][65][66] Furthermore, because the charge distribution of interacting molecules determines their intermolecular interactions, 64 an accurate knowledge of this property allows one to study the molecular processes in detail. The DMA decomposition, built from an accurate computed electron density, provides this tool.…”

Section: Methodsmentioning

confidence: 99%

How to find an optimum cluster size through topological site properties: MoS_xmodel clusters

Silva

Borges

2011

J Comput Chem

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Computational investigations in catalysis frequently use model clusters to represent realistically the catalyst and its reaction sites. Detailed knowledge of the molecular charge, thus electronic density, of a cluster would then allow physical and chemical insights of properties and can provide a procedure to establish their optimum size for catalyst studies. For this purpose, an approach is suggested to study model clusters based on the distributed multipole analysis (DMA) of molecular charge properties. After full density functional theory (DFT) geometry optimization of each cluster, DMA computed from the converged DFT one-electron density matrix allowed the partition of the corresponding cluster charge distribution into monopole, dipole, and quadrupole moments on the atomic sites. The procedure was applied to MoS2 model clusters Mo10S18, Mo12S26, Mo16S32, Mo23S48, and Mo27S54. This analysis provided detailed features of the charge distribution of each cluster, focused on the 1010 (Mo or metallic edge) and 1010 (sulfur edge) active planes. Properties of the Mo27S54 cluster, including the formation of HDS active surfaces, were extensively discussed. The effect of cluster size on the site charge distribution properties of both planes was evaluated. The results showed that the Mo16S32 cluster can adequately model both active planes of real size Mo27S54. These results can guide future computational studies of MoS2 catalytic processes. Furthermore, this approach is of general applicability.

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A distributed multipole analysis of the charge densities of some aromatic hydrocarbons

Cited by 47 publications

References 24 publications

Investigation of the Reaction of Naphthalene with 0(³P) in the Gas Phase

Investigation of the Reaction of Naphthalene with 0(³P) in the Gas Phase

The driving force for solute retention in electron donor-acceptor chromatography: Electrostatic versus charge-transfer interactions

How to find an optimum cluster size through topological site properties: MoS_xmodel clusters

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A distributed multipole analysis of the charge densities of some aromatic hydrocarbons

Cited by 47 publications

References 24 publications

Investigation of the Reaction of Naphthalene with 0(3P) in the Gas Phase

Investigation of the Reaction of Naphthalene with 0(3P) in the Gas Phase

The driving force for solute retention in electron donor-acceptor chromatography: Electrostatic versus charge-transfer interactions

How to find an optimum cluster size through topological site properties: MoSxmodel clusters

Contact Info

Product

Resources

About

Investigation of the Reaction of Naphthalene with 0(³P) in the Gas Phase

Investigation of the Reaction of Naphthalene with 0(³P) in the Gas Phase

How to find an optimum cluster size through topological site properties: MoS_xmodel clusters