Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces

Murray, Jane S.; Abu-Awwad, Fakher; Politzer, Peter

doi:10.1016/s0166-1280(99)00435-2

Cited by 44 publications

(40 citation statements)

References 58 publications

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“…The first two types of systems are examples of closed-shell GNFs and the last two represent systems with open-shells. As can be seen in Figure 3 for small representatives of the GNFs studied here the index pp G predicts the largest atomic displacements at the edges of the GNFs in a way that coincides with the spin densities calculated for these systems using first principle methods [9]. This is a remarkable finding as our Hamiltonian does not consider electron spin explicitly.…”

Section: Insert Figure 2 About Heresupporting

confidence: 80%

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Atomic displacements due to spin–spin repulsion in conjugated alternant hydrocarbons

Estrada

Benzi

2013

Chemical Physics Letters

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We develop a theoretical model to account for the spin-induced atomic displacements in conjugated alternant hydrocarbons. It appears to be responsible for an enlargement of the distance between pairs of atoms separated by two atoms and located at the end of linear polyenes. It also correlates very well with the bond dissociation enthalpies for the cleavage of the C-H bond as well as to the spin density at carbon atoms in both open and closed shell at graphene nanoflakes (GNFs). Finally, we have modified the Schrödinger equation to study the propagation of the spin-induced perturbations through the atoms of GNFs.2

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Section: Insert Figure 2 About Heresupporting

confidence: 80%

“…In other words, any CAH has a radicaloid structure even in the case that they do not have any zero-energy states [7,[9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Atomic displacements due to spin–spin repulsion in conjugated alternant hydrocarbons

Estrada

Benzi

2013

Chemical Physics Letters

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“…The sign of V(r) depends on whether the effects of the nuclei or the electrons are dominant at any point. The MEP has frequently been used to explore the chemical properties [33][34][35][36].…”

Section: Resultsmentioning

confidence: 99%

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

et al. 2011

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The thermodynamic and kinetic feasibility of H(2) dissociation on the BN, AlN, BP and AlP zigzag nanotubes has been investigated theoretically by calculating the dissociation and activation energies. We determined the BN and AlP tubes to be inert toward H(2) dissociation, both thermodynamically and kinetically. The reactions are endothermic by 5.8 and 3 kcal mol(-1), exhibiting high activation energies of 38.8 and 30.6 kcal mol(-1), respectively. Our results indicated that H(2) dissociation is thermodynamically favorable on both PB and AlN nanotubes. However, in spite of the thermodynamic feasibility of H(2) dissociation on PB types, this process is kinetically unfavorable due to partly high activation energy. Generally, we concluded that among the four studied tubes, the AlN nanotube may be an appropriate model for H(2) dissociation process, from a thermodynamic and kinetic stand point. We also indicated that H(2) dissociation is not homolytic, rather it takes place via a heterolytic bond cleavage. In addition, a comparative study has been performed on the electrical and geometrical properties of the tubes. Our analysis showed that the electrical conductivity of tubes is as follows: BP>AlP>BN>AlN depending on how to combine the electron rich and electron poor atoms.

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“…Murray and Politzer et al [41][42][43][44] have discussed the properties of the local ionization energy in detail. It is clear that it describes the donor properties of the molecule directly.…”

Section: Methodsmentioning

confidence: 99%

A theoretical approach to the nucleophilic behavior of benzofused thieno[3,2-b]furans using DFT and HF based reactivity descriptors

Vektarienė¹,

Vektaris²,

Svoboda³

2009

Arkivoc

131

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Calculations of traditional HF and DFT based reactivity descriptors are reported for the isomeric benzofused thieno [3,2-b]furans in order to get insight into the factors determining the nature of their interactions with electrophiles. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, frontier molecular orbital energies and shapes, the condensed Fukui functions, total energies were determined and used to identify the differences in the stability and reactivity of benzofused thieno[3,2-b]furans. Additionally the bond order uniformity analysis, local ionization energy and electrostatic potential energy surfaces revealed structural differences of isomeric thieno[3,2-b]furans. Calculated values lead to the conclusion that heterocyclic system in thieno [3,2-b]benzofuran is more aromatic and stable than in isomeric benzothieno [3,2-b]furan. Theoretical results are in complete agreement with the experimental results and show exceptional reactivity of C(2) atom for both isomers.

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Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces

Cited by 44 publications

References 58 publications

Atomic displacements due to spin–spin repulsion in conjugated alternant hydrocarbons

Atomic displacements due to spin–spin repulsion in conjugated alternant hydrocarbons

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

A theoretical approach to the nucleophilic behavior of benzofused thieno[3,2-b]furans using DFT and HF based reactivity descriptors

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