<scp>H</scp>e<sub>2</sub>@<scp>C</scp><sub>60</sub>: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry

Kryachko, Eugene S.; Nikolaienko, Tymofii Yu.

doi:10.1002/qua.24916

Cited by 8 publications

(7 citation statements)

References 83 publications

(69 reference statements)

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“…The equlibrium structures of C 60 (I h ) and He 2 @C 60 have been determined, by analogy with our previous work (and references therein), via the corresponding geometry optimization scheme employed in GAUSSIAN program package, using the M06–2X meta exchange‐correlation density functional (DF) that takes a van der Waals‐correction into account together with the 6–31G(d) basis set…”

Section: Computational Approachmentioning

confidence: 99%

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

2017

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Twenty years have already been passed since the endohedral fullerene's void ceaselessly attracts attention of both, experimentalists and theoreticians, computational chemists and physicists in particular, who direct their efforts on computer simulations of encapsulating atoms and molecules into fullerene void and on unraveling the arising bonding patterns. We review recent developments on the endohedral He @C fullerene, on its experimental observation and on related computational works. The two latter are the main concerns in the present work: on the one hand, there experimentally exists the He dimer embedded into C void. On the other, computational side, each He atom exhibits a negligible charge transfer to C resulting in that altogether, the He dimer exists as a fractionally charged (He ) . Whether there exists a bond between these two helium atoms is the key question of the present work. Since a bond is a two-body creature, we assert that it suffices to define the bond on the basis of Löwdin's postulate of a molecule which we invoke to investigate such formation of the He dimer in a given C void in terms of the HeHe potential energy well. It is analytically demonstrated that this well enables to maintain at least one bound (ground) state, and therefore, according to Löwdin's postulate which is naturally anticipated within quantum theory, we infer that (He ) is a molecule, a diatomic, where two heliums are bonded to each other. Using these arguments, we also propose to extend the concept of stability of endohedral fullerenes. © 2017 Wiley Periodicals, Inc.

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Section: Computational Approachmentioning

confidence: 99%

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

2017

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“…also be used to calculate the density functions of various BrC molecular structures. 26 In this study, optical properties and formation mechanisms of BrC were determined in two representative cities in northern and southern China. The samples collected in the two cities can be used to contrast the BrC sources and formations in wintertime.…”

Section: Introductionmentioning

confidence: 99%

“…Determination of the chemical structures of BrC components could assist with identifying typical markers from different origins, that are of great importance for evaluating their environmental impacts. , These BrC chromophores, as well as phenolic and nitroaromatics compounds, vary greatly with sources and regional factors. , An emerging mathematical model of quantum chemistry has been applied for exploring the nature of material interactions at the molecular level. It can also be used to calculate the density functions of various BrC molecular structures …”

Section: Introductionmentioning

confidence: 99%

Investigation of Primary and Secondary Particulate Brown Carbon in Two Chinese Cities of Xi’an and Hong Kong in Wintertime

Zhang

Shen

Zhang

et al. 2020

Environ. Sci. Technol.

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Brown carbon (BrC), an aerosol carbonaceous matter component, impacts atmospheric radiation and global climate because of its absorption in the near-ultraviolet−visible region. Simultaneous air sampling was conducted in two megacities of Xi'an (northern) and Hong Kong (southern) in China in winter of 2016−2017. The aim of this study is to determine and characterize the BrC compounds in collected filter samples. Characteristic absorption peaks corresponding to aromatic C−C stretching bands, organo-nitrates, and CO functional groups were seen in spectra of Xi'an samples, suggesting that the BrC was derived from freshly smoldering biomass and coal combustion as well as aqueous formation of anthropogenic secondary organic carbon. In Hong Kong, the light absorption of secondary BrC accounted for 76% of the total absorbances of BrC. The high abundance of strong CO groups, biogenic volatile organic compounds (BVOCs) and atmospheric oxidants suggest secondary BrC was likely formed from photochemical oxidation of BVOCs in Hong Kong. Several representative BrC molecular markers were detected using Fourier transform ion cyclotron resonance mass spectrometry and their absorption properties were simulated by quantum chemistry. The results demonstrate that light absorption capacities of secondary anthropogenic BrC with nitro-functional groups were stronger than those of biogenic secondary BrC and anthropogenic primary BrC.

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“…The equilibrium structures C 60 ( ℎ ) and He 2 @C 60 were obtained similarly to our previous works (see works [78,79] and references therein) using the geometry optimization. This procedure was carried out with the help of the GAUSSIAN software package [80].…”

Section: Calculation Techniquementioning

confidence: 97%

On the Problem of He–He Bond in the Endohedral Fullerene He2@C60

2018

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For more than twenty years, the endohedral fullerene cavity is attracting a permanent attention of experimenters and theorists, computational chemists and physicists, who apply their efforts to simulate encapsulated atoms and molecules in the fullerene cavity on computers and analyze the arising phenomena of atomic bonding. In this work, recent developments concerning the endohedral fullerene He2@C60, in particular, its experimental observation and relevant computational works, are reviewed. On the one hand, the dihelium He2 embedded into the C60 cavity is observed experimentally. On the other hand, the computer simulation shows that each of the He atoms is characterized by an insignificant charge transfer to C60, so that the He dimer exists as a partially charged (He + )2 entity. The key issue of the work concerns the existence of a bond between those two helium atoms. Since the bond is created between two particles, we assert that it suffices to define the bond on the basis of the molecular Löwdin's postulate and use it to study the He dimer in the C60 cavity in terms of the He-He potential energy well. It was analytically demonstrated that this well can contain at least one bound (ground) state. Therefore, according to Löwdin's postulate, which is naturally anticipated in quantum theory, the conclusion is drawn that the (He + )2 entity is a diatomic molecule, in which two heliums are bound with each other. On the basis of those arguments, the concept of endohedral fullerene stability is proposed to be extended. K e y w o r d s: fullerene, endohedral fullerene, He@C60, He2@C60, bond, molecule, Löwdin's postulate.

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He₂@C₆₀: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry

Cited by 8 publications

References 83 publications

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

Investigation of Primary and Secondary Particulate Brown Carbon in Two Chinese Cities of Xi’an and Hong Kong in Wintertime

On the Problem of He–He Bond in the Endohedral Fullerene He2@C60

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He2@C60: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry

Cited by 8 publications

References 83 publications

On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60

On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60

Investigation of Primary and Secondary Particulate Brown Carbon in Two Chinese Cities of Xi’an and Hong Kong in Wintertime

On the Problem of He–He Bond in the Endohedral Fullerene He2@C60

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He₂@C₆₀: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀