Theoretical investigation of a positron binding to an aspartame molecule using the <i>ab initio</i> multicomponent molecular orbital approach

Oba, Yuki; Tachikawa, Masanori

doi:10.1002/qua.24641

Cited by 13 publications

(18 citation statements)

References 43 publications

(60 reference statements)

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“…These observations suggest that selenium and tellurium are more amenable for electrostatic interactions with nucleophiles than sulfur. The results are in in accordance with various literature data that indicate a more pronounced σ‐hole when going down in the periodic table . The values of V s,min of pyridazine, pyrimidine and pyrazine obtained for the B3LYP‐D3 level are: −37.5 and −25.7 and −24.2 kcal mol −1 , respectively.…”

Section: Resultssupporting

confidence: 91%

“…The results are in in accordance with various literature data that indicate a more pronounced σ-hole when going down in the periodic table. [30] The values of V s,min of pyridazine, pyrimidine and pyrazine obtained for the B3LYP-D3 level are: −37.5 and −25.7 and −24.2 kcal mol −1 , respectively. Similar values of V s,min were obtained in the case of the B97-D3 level of theory.…”

Section: Electrostatic Potentials Of Isolated Moleculesmentioning

confidence: 92%

“…The substitution of the heavier chalcogen atom in the CX 2 molecule makes an increase of absolute value of the interaction energies, which is in agreement with the increment of V S,max values of the X atom in CX 2 molecules. These results suggest that sulfur is generally less amenable for electrostatic interactions with nitrogen than selenium and tellurium …”

Section: Binary Complexesmentioning

confidence: 99%

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Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Aissa

Hassen

Arfaoui

2018

Int J of Quantum Chemistry

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Chalcogen bonding is a noncovalent interaction, highly similar to halogen and hydrogen bonding, occurring between a chalcogen atom and a nucleophilic region. Two density functional theory (DFT) approaches B3LY‐D3 and B97‐D3 were performed on a series of complexes formed between CX2 (X = S, Se, Te) and diazine (pyridazine, pyrimidine and pyrazine). Chalcogen atoms prefer interacting with the lone pair of a nitrogen atom rather than with the π‐cloud of an aromatic ring. CTe2 and CSe2 form a stronger chalcogen bond than CS2. The electrostatic potential of CX2 (X = S, Se and Te) reveals the presence of two equivalent σ‐holes, one on each chalcogen atom. These CX2 molecules interact with diazine giving rise to supramolecular interactions. Wiberg bond index and second‐order perturbation theory analysis in NBO were performed to better understand the nature of the chalcogen bond interaction.

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Section: Resultssupporting

confidence: 91%

Section: Electrostatic Potentials Of Isolated Moleculesmentioning

confidence: 92%

Section: Binary Complexesmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Aissa

Hassen

Arfaoui

2018

Int J of Quantum Chemistry

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“…Beyond the academic curiosity, the annihilation process is the basis of the Positron Emission Tomography as a powerful medicinal imaging technique . Accordingly, a large body of experimental, and theoretical and computational, studies have been conducted recently on polyatomic and diatomic, positronic species in order to trace the sticking site of the positron. These studies reveal that in general the positronic density is very diffuse and is not centered between bonds but behind the most electronegative atom of the molecule (the cases with two or more atoms with equal electronegativity are more complicated) .…”

Section: Introductionmentioning

confidence: 99%

On the Nature of the Positronic Bond

Goli

Shahbazian

2019

ChemPhysChem

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Recently it has been proposed that the positron, the anti‐particle analog of the electron, is capable of forming an anti‐matter bond in a composite system consists of two hydride anions and a positron [Angew. Chem. Int. Ed. 57, 8859–8864 (2018)]. In order to dig into the nature of this novel bond the newly developed multi‐component quantum theory of atoms in molecules (MC‐QTAIM) is applied to this positronic system. The topological analysis reveals that this species is composed of two atoms in molecules, each containing a proton and half of the electronic and the positronic populations. Further analysis elucidates that the electron exchange phenomenon is virtually non‐existent between the two atoms and no electronic covalent bond is conceivable in between. On the other hand, it is demonstrated that the positron density enclosed in each atom is capable of stabilizing interactions with the electron density of the neighboring atom. This electrostatic interaction suffices to make the whole system bonded against all dissociation channels. Thus, the positron indeed acts like an anti‐matter glue between the two atoms.

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“…Efforts in this direction have been conducted by Tachikawa and coworkers. They have calculated PBEs for several polyatomic molecules 22,[27][28][29][30][31][32][33] employing the multi-component molecular orbital Hartree-Fock (MCMO/HF) approach. Although this method provides fair qualitative PBEs at a reasonable numerical effort, results are still underestimated with respect to experimental data and high-level calculations.…”

Section: Introductionmentioning

confidence: 99%

Calculation of positron binding energies using the generalized any particle propagator theory

Romero

Charry

Flores‐Moreno

et al. 2014

The Journal of Chemical Physics

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We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ~0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach.

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Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach

Cited by 13 publications

References 43 publications

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

On the Nature of the Positronic Bond

Calculation of positron binding energies using the generalized any particle propagator theory

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Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach

Cited by 13 publications

References 43 publications

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX2 (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX2 (X = S, Se, Te) and diazine from monomer to supramolecular complexes

On the Nature of the Positronic Bond

Calculation of positron binding energies using the generalized any particle propagator theory

Contact Info

Product

Resources

About

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes