N-substituted sumanene and cation-π interactions towards Li cations: A theoretical study

Петрушенко, И.К.; Shipitsin, N.V.; Petrushenko, Konstantin B.

doi:10.1016/j.physe.2021.114949

Cited by 8 publications

(12 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…69 The bowl-shaped structure of C 21 H 12 , with a depth of 117 pm (experimental value of 111 pm for the crystal structure 70 ) and a diameter of 660 pm, provides more internal voids for molecular adsorption than typically flat polycyclic aromatic hydrocarbons since the curved shape enhances the physisorption via increased dispersion interactions. 71,72 Besides this, C 21 H 12 has relatively large charge separation owing to the existence of concave and convex surfaces. The negatively charged concave side promotes both dispersion and electrostatic interactions between the adsorbent and adsorbate molecules.…”

Section: à57mentioning

confidence: 99%

“…The negatively charged concave side promotes both dispersion and electrostatic interactions between the adsorbent and adsorbate molecules. 69,71 Due to these unique properties, the adsorption of ions and molecules on C 21 H 12 has been widely studied. 69,71,[73][74][75][76][77][78][79][80][81] For example, Petrushenko et al found that Li + is more easily adsorbed on the concave surface of C 21 H 12 with an adsorption energy of À40.48 kcal mol À1 than on the convex surface.…”

Section: à57mentioning

confidence: 99%

“…69,71 Due to these unique properties, the adsorption of ions and molecules on C 21 H 12 has been widely studied. 69,71,[73][74][75][76][77][78][79][80][81] For example, Petrushenko et al found that Li + is more easily adsorbed on the concave surface of C 21 H 12 with an adsorption energy of À40.48 kcal mol À1 than on the convex surface. 71 Reisi-Vanani et al studied the adsorption of CO on Li + modified sumanene.…”

Section: à57mentioning

confidence: 99%

“…69,71,[73][74][75][76][77][78][79][80][81] For example, Petrushenko et al found that Li + is more easily adsorbed on the concave surface of C 21 H 12 with an adsorption energy of À40.48 kcal mol À1 than on the convex surface. 71 Reisi-Vanani et al studied the adsorption of CO on Li + modified sumanene. 73 The adsorption properties of sumanene with respect to hydrogen and air pollutants (e.g., CO, CO 2 , and NH 3 ) were also studied.…”

Section: à57mentioning

confidence: 99%

See 3 more Smart Citations

Trimetallic clusters in the sumanene bowl for dinitrogen activation

Wang

Ding

Chen

et al. 2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Section: à57mentioning

confidence: 99%

Section: à57mentioning

confidence: 99%

Section: à57mentioning

confidence: 99%

Section: à57mentioning

confidence: 99%

See 2 more Smart Citations

Trimetallic clusters in the sumanene bowl for dinitrogen activation

Wang

Ding

Chen

et al. 2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The E int values for Li + adsorbed on curved PAHs were also given as an instance. Thus, Li + adsorption on concave and convex sites of corannulene (C 20 H 10 ) and sumanene (C 21 H 12 ) yields −44.57, −44.87 kcal/mol [78] and −40.48, −37.97 kcal/mol [79], respectively (these values are for adsorption on the central rings of the sorbents). At the same time, adsorption on the central hexagonal ring of circumtrindene (C 36 H 12 ) exhibits slightly higher values of −46.83 and −46.18 kcal/mol for the concave and convex site, respectively [80].…”

Section: Validation Of Methodologymentioning

confidence: 99%

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

2021

View full text Add to dashboard Cite

Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from −5.55 to −16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader’s atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery.

show abstract

Supramolecular Chemistry of Sumanene

Kasprzak

2024

Angewandte Chemie

View full text Add to dashboard Cite

Sumanene is buckybowl molecule continuously attracting attention of scientific community because of its unique geometrical and physicochemical properties. This minireview systematically summarizes advances and considerations regarding applied supramolecular chemistry of sumanene. This work highlights the major fields in which potential or real applications of sumanene molecule were reported to date, mostly related to the design of sumanene‐containing functional supramolecular materials and architectures, sumanene‐based drug delivery systems, as well as sumanene‐tethered ion‐selective molecular receptors. The assessment of the current status in the field of sumanene’s applied supramolecular chemistry is provided, together with the emphasis on the key‐advances being made. Discussion on those milestones that are still to be achieved within this emerging field is also provided.

show abstract

N-substituted sumanene and cation-π interactions towards Li cations: A theoretical study

Cited by 8 publications

References 60 publications

Trimetallic clusters in the sumanene bowl for dinitrogen activation

Trimetallic clusters in the sumanene bowl for dinitrogen activation

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

Supramolecular Chemistry of Sumanene

Contact Info

Product

Resources

About