Conformational analysis and electronic structure of chiral carbon and carbon nitride nanotubes

Faria, Cristiano Geraldo de; Grassi, Mariza; Carvalho, Ana Claudia Monteiro

doi:10.1590/s1516-14392011005000067

Cited by 3 publications

(2 citation statements)

References 45 publications

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“…Depending on the ratio between chirality indexes, they display features of conductors or semiconductors [252] and have valuable optical properties [253]. It was shown that the doping of chiral nanotubes with nitrogen diminishes the stress caused by the small diameter and the corresponding energy strongly depends on the tube helicity [254]. However, the most prominent quality of chiral nanotubes is their ability to form complexes with chiral molecules possessing different degrees of stability.…”

Section: Recognition Of the R-and S-isomers By Chiral Nanotubesmentioning

confidence: 99%

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Кузнецов

2020

Molecules

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Over the past three decades, carbon nanotubes and fullerenes have become remarkable objects for starting the implementation of new models and technologies in different branches of science. To a great extent, this is defined by the unique electronic and spatial properties of nanocavities due to the ramified π-electron systems. This provides an opportunity for the formation of endohedral complexes containing non-covalently bonded atoms or molecules inside fullerenes and nanotubes. The guest species are exposed to the force field of the nanocavity, which can be described as a combination of electronic and steric requirements. Its action significantly changes conformational properties of even relatively simple molecules, including ethane and its analogs, as well as compounds with C−O, C−S, B−B, B−O, B−N, N−N, Al−Al, Si−Si and Ge−Ge bonds. Besides that, the cavity of the host molecule dramatically alters the stereochemical characteristics of cyclic and heterocyclic systems, affects the energy of pyramidal nitrogen inversion in amines, changes the relative stability of cis and trans isomers and, in the case of chiral nanotubes, strongly influences the properties of R- and S-enantiomers. The present review aims at primary compilation of such unusual stereochemical effects and initial evaluation of the nature of the force field inside nanotubes and fullerenes.

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Section: Recognition Of the R-and S-isomers By Chiral Nanotubesmentioning

confidence: 99%

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Кузнецов

2020

Molecules

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“…The geometry optimization criteria GNORM was set at 0.001 for the isolated molecules by PM3 methods (de Faria et al 2011). A total of 11 MOPAC derived descriptors reflecting the most character of the molecules were selected and calculated in this study.…”

Section: Methodsmentioning

confidence: 99%

Measurement of Temperature Dependence for Vapor Pressures of Seventeen OH-PBDEs and Eleven MeO-PBDEs by Gas Chromatographic Method

Zhao

Xie

Chen

et al. 2016

Bull Environ Contam Toxicol

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Hydroxylated polybromodiphenyl ethers (OH-PBDEs) and methoxylated polybrominated diphenyl ethers (MeO-PBDEs) are emerging organic pollutants. Supercooled liquid vapor pressures (p L) and enthalpies of vaporization (∆vap H) for seventeen OH-PBDEs and eleven MeO-PBDEs were determined by a gas chromatographic technique. p L at 298 K ranged from 0.0173 Pa for 2'-OH-BDE3 to 2.32 × 10(-7) Pa for 3'-OH-BDE154 and they are approximately one order of magnitude smaller than those determined for the counterpart polybrominated diphenyl ethers (PBDEs). ∆vap H was in the range of 76-121 kJ/mol. The temperature dependence of p L was measured by fitting the experimental data with the log(p L/Pa) = a/(T/K) + b equation, and this corresponds to a 50-265 times higher p L value at 0 versus 30°C. Using fundamental quantum chemical descriptors, two quantitative structure-property relationship models (Q cum > 0.935) were developed to estimate p L at any temperature for the additional OH- and MeO-PBDE congeners.

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The electronic properties of different chiralities of defected boron nitride nanotubes: Theoretical study

Serhan

Abusini

Almahmoud

et al. 2020

Computational Condensed Matter

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Conformational analysis and electronic structure of chiral carbon and carbon nitride nanotubes

Cited by 3 publications

References 45 publications

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Measurement of Temperature Dependence for Vapor Pressures of Seventeen OH-PBDEs and Eleven MeO-PBDEs by Gas Chromatographic Method

The electronic properties of different chiralities of defected boron nitride nanotubes: Theoretical study

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