Fullerene–1,4-dioxane adducts: a DFT study of the structural features and molecular properties

Sabirov, Denis Sh.; Garipova, Ralia R.; Kinzyabaeva, Z. S.

doi:10.1080/1536383x.2019.1680984

Cited by 13 publications

(4 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus, the use of easily calculated polarizability instead of the “hard artillery” of quantum and physical chemistry seems reasonable. Note that the mean polarizability governs other cycloaddition reactions to C 70 , and we efficiently use it for rationalizing the structure and yields of the C 70 derivatives produced by synthetic organic chemistry. − Generalizing these works, we conclude here that an addition to the ab bonds is more favorable than the competing cc reaction channel, but cc -adducts are more stable toward their spontaneous isomerization and dissociation.…”

Section: Astrochemical Applications Of Polarizabilitymentioning

confidence: 58%

Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds

Sabirov,

Tukhbatullina,

Shepelevich

2022

ACS Earth Space Chem.

Self Cite

View full text Add to dashboard Cite

This Review summarizes the grounds and applications of polarizability to the astrochemical studies on carbon-based compounds, including polycyclic aromatic hydrocarbons and fullerenes. Polarizability is useful for the analysis of physicochemical processes (interactions with positrons, molecular collisions, quenching, and dielectric screening) and chemical reactions. The idea of a combined use of minimum-polarizability and minimum-energy principles for searching for novel candidates for interstellar/circumstellar detection is considered. Insights into the astrochemistry of fullerenes and helicenes coming from their polarizability are discussed.

show abstract

Section: Astrochemical Applications Of Polarizabilitymentioning

confidence: 58%

Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds

Sabirov,

Tukhbatullina,

Shepelevich

2022

ACS Earth Space Chem.

Self Cite

View full text Add to dashboard Cite

show abstract

“…It was established recently that preferable conformation of 1,4-dioxane in exo adducts with C 60 and C 70 fullerenes is not a chair but a boat form. Such unusual result is connected with a rigidity of fullerene skeleton [227]. In this connection it would be interesting to assess the conformational properties of the guest cyclic molecule inside fullerenes.…”

Section: 32-dioxaborinane In Fullerenesmentioning

confidence: 98%

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

Кузнецов

2020

Molecules

View full text Add to dashboard Cite

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.

show abstract

“…The h values were efficient for the rationalization of the formation processes of singly and doubly filled endofullerenes [51]. However, this approach itself was not helpful for understanding addition reactions to fullerenes [58] and 'energy-topology' correlations in isomeric fullerene series [59]. Hence, the idea of the use of h in its original form has limited applicability to assessing the reactivity and stability of the molecules.…”

Section: Figurementioning

confidence: 99%

“…Currently, these ideas are exteriorized in the studies on chemical reactions under weak physical fields (when the impact is less than kT) and the self-governing synthesis of nanomaterials (which implies the absence of any external impact on the synthesis since reaching the technological regime). Our group uses information entropy values for sorting most probable structures formed under nonequilibrium conditions [44,51,52] and ultrasonication [58].…”

Section: Compound Ideal Symmetry Of a Moleculementioning

confidence: 99%

Information Entropy in Chemistry: An Overview

Sabirov

Shepelevich

2021

Entropy

Self Cite

View full text Add to dashboard Cite

Basic applications of the information entropy concept to chemical objects are reviewed. These applications deal with quantifying chemical and electronic structures of molecules, signal processing, structural studies on crystals, and molecular ensembles. Recent advances in the mentioned areas make information entropy a central concept in interdisciplinary studies on digitalizing chemical reactions, chemico-information synthesis, crystal engineering, as well as digitally rethinking basic notions of structural chemistry in terms of informatics.

show abstract

Fullerene–1,4-dioxane adducts: a DFT study of the structural features and molecular properties

Cited by 13 publications

References 48 publications

Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds

Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds

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

Information Entropy in Chemistry: An Overview

Contact Info

Product

Resources

About