Periodic Cages

Diudea, Mircea V.; Nagy, Csaba L.; Silaghi‐Dumitrescu, Ioan; Graovac, Ante; Janežič, Dušanka; Vikić‐Topić, Dražen

doi:10.1021/ci049738g

Cited by 18 publications

(15 citation statements)

References 36 publications

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“…1f). A chiral example of a curved sp 2 -carbon allotrope is a fullerene dimer inspired by structures proposed 5 by Diudea, in which two fullerene Page 6 of 48 Chemical Society Reviews subunits are fused via a 'belt' formed by fused seven-membered rings. This peanut-shaped molecular allotrope features positively and negatively curved segments, which are merged in a unique manner and yield an unprecedented helically twisted curved geometry (Fig.…”

Section: Page 5 Of 48mentioning

confidence: 99%

Chirality in curved polyaromatic systems

2017

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Carbon allotropes constituted of sp-hybridised carbon atoms display a variety of properties that arise from their delocalised π-conjugated electronic structure. Apart from carbon's planar allotropic form graphene, bent or curved structures, such as carbon nanotubes or fullerenes, respectively, have been discovered. In this Tutorial Review, we analyse and conceptually categorise chiral synthetic molecular fragments of non-planar sp-carbon allotropes, including hypothetical forms of carbon that have been proposed to exist as stable entities. Two types of molecular systems composed of equally or differently sized rings are examined: bent with zero Gaussian curvature and curved with positive or negative Gaussian curvature. To affirm that a system is chiral, two conditions must be fulfilled: (1) both reflective symmetry elements, an inversion centre and a mirror plane, must be absent and (2) the system must be stereochemically rigid. It is therefore crucial to not only consider the symmetry of a given system as if it was a rigid object but also its structural dynamics. These principles serve as guidelines for the design of molecular fragments that encode and transcribe chirality into larger systems.

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Section: Page 5 Of 48mentioning

confidence: 99%

Chirality in curved polyaromatic systems

2017

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“…Among these PS structures, D1 has been mentioned in Ref. [7], the others are studied for the first time.…”

Section: Models and Computational Methodsmentioning

confidence: 99%

“…[2][3][4][5][6][7] Compared with C 60 , C 50 with adjacent pentagons has higher curvature and strained energy, thus higher reactivity. Therefore, C 50 could be considered as a building block for oligomers and solids.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C₅₀ Cages

Bai

Qiao²,

Guo³

et al. 2011

j nanosci nanotechnol

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The structures and electronic properties of the peanut-shaped dimers and nanotubes consisted of C50 cages are investigated based on the ab initio self-consistent field molecular and crystal orbital calculations. It is found that the formation of peanut-shaped dimers is energeticlly favorable. The corresponding peanut-shaped nanotubes are semiconductors due to existence of the energy gaps. These peanut-shaped nanotubes are predicted to have smaller Young moduli than the single-walled carbon nanotube. The anionic peanut-shaped nanotubes are also calculated in this paper, as well as the infrared spectra of the peanut-shaped dimers.

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“…Consequently, study of the effect of CNTs diameter on their CC bonds is of worth and the results are presented in “Numerical Examples: Application to Alkanes and CNTs” section. The influence of ring strain on other nanostructured materials has also been the subject of many other works 8, 9, 19…”

Section: Introductionmentioning

confidence: 99%

Local angular momentum as ring strain descriptor

Azami

Kheirmand

Rezaei

2011

Int J of Quantum Chemistry

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A new method is demonstrated to quantify local ring strain, which is based on the expectation value of orbital angular momentum along the internuclear axis. In contrast to energy based methods which provide overall ring strain, this method is able to identify the local strain in every part of the ring. The formalism is benchmarked on several cycloalkanes in which the presence of ring strain is well understood. The ring strain plays a decisive role in carbon nanotubes (CNTs) properties; for instance, the hydrogen storage capability of CNTs is related to their diameter, which in turn has a close relation to the ring strain in their CC bonds. On this basis, the ring strain in five CNTs with different diameters is analyzed and the results reflected meaningful correlation between the CNTs diameter and ring strain. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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Periodic Cages

Cited by 18 publications

References 36 publications

Chirality in curved polyaromatic systems

Chirality in curved polyaromatic systems

Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C₅₀ Cages

Local angular momentum as ring strain descriptor

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Periodic Cages

Cited by 18 publications

References 36 publications

Chirality in curved polyaromatic systems

Chirality in curved polyaromatic systems

Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C50 Cages

Local angular momentum as ring strain descriptor

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Product

Resources

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Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C₅₀ Cages