Related Experiment Video
Updated: Feb 14, 2026
11:31
Evaluation of the Storage Stability of Extracellular Vesicles
Published on: May 22, 2019
15.1K
Sumanene: an efficient π-bowl for dihydrogen storage
Therese Davis Della1, Cherumuttathu H Suresh
1Chemical Sciences and Technology Division, CSIR - National Institute for Interdisciplinary Science and Technology, Thiruvananthapuram, Kerala 695 019, India. sureshch@niist.res.in sureshch@gmail.com.
Physical Chemistry Chemical Physics : PCCP
|February 13, 2018
Summary
Sumanene and its anionic forms exhibit strong dihydrogen binding affinity, showing potential for efficient hydrogen storage. Calculations reveal significant interaction energies, especially in ion-pair complexes with alkali metals.
Area of Science:
- Computational Chemistry
- Materials Science
- Physical Chemistry
Background:
- Polycyclic aromatic hydrocarbons like sumanene are explored for advanced material applications.
- Hydrogen storage remains a critical challenge for clean energy technologies.
Purpose of the Study:
- To investigate the dihydrogen binding affinity of sumanene and its anionic forms.
- To evaluate the potential of sumanene-based systems for hydrogen storage applications.
Main Methods:
- Density functional theory (DFT) calculations at the M06L/6-311++G(d,p) level were employed.
- Analysis of interaction energies (Eint), molecular electrostatic potential (MESP), and quantum theory of atoms in molecules (QTAIM) were performed.
Main Results:
- Sumanene and its anionic forms demonstrated high dihydrogen binding affinities.
- Ion-pair complexes with alkali metals (K+, Li+, Na+) showed enhanced hydrogen binding capacities.
- Charge delocalization and noncovalent interactions were identified as key factors for complex stability.
Conclusions:
- Sumanene systems possess significant dihydrogen binding affinity, making them promising candidates for hydrogen storage.
- The tunability of binding affinity through ion-pairing suggests pathways for designing efficient hydrogen storage materials.
Related Concept Videos
01:23Storage
420
A schema is a mental framework that helps individuals organize and interpret information. Schemata, formed from previous experiences, influence how we process new information: how we encode it, the inferences we make, and how we retrieve it. For instance, a schema for what a typical classroom looks like might include desks, a teacher's desk, a whiteboard, and students in such an environment. This expectation helps us quickly understand and navigate new classrooms without needing to analyze...
420
01:24π Molecular Orbitals of 1,3-Butadiene
12.0K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
12.0K
01:27π Electron Effects on Chemical Shift: Overview
1.7K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.7K
01:27π Molecular Orbitals of the Allyl Radical
4.6K
Allyl radicals are three-carbon conjugated systems. They are readily formed as intermediates in halogenation reactions of alkenes involving the addition of halogen to the allylic carbon instead of the double bond. As seen in allyl cations and anions, each of the three sp2-hybridized carbon atoms in allyl radicals has an unhybridized p orbital. These orbitals combine to give three π molecular orbitals.
The allyl systems have identical molecular orbitals but differ in the number of π electrons....
The allyl systems have identical molecular orbitals but differ in the number of π electrons....
4.6K
01:31ATP Energy Storage and Release
14.7K
ATP is a highly unstable molecule. Unless quickly used to perform work, ATP spontaneously dissociates into ADP and inorganic phosphate (Pi), and the free energy released during this process is lost as heat. The energy released by ATP hydrolysis is used to perform work inside the cell and depends on a strategy called energy coupling. Cells couple the exergonic reaction of ATP hydrolysis with endergonic reactions, allowing them to proceed.
One example of energy coupling using ATP involves a...
One example of energy coupling using ATP involves a...
14.7K
01:10Sugars as Energy Storage Molecules
10.0K
Sugar (a simple carbohydrate) metabolism (chemical reactions) is a classic example of the many cellular processes that use and produce energy. Living things consume sugar as a major energy source because sugar molecules have considerable energy stored within their bonds. Consumed carbohydrates have their origins in photosynthesizing organisms like plants. During photosynthesis, plants use the energy of sunlight to convert carbon dioxide gas into sugar molecules, like glucose. Because this...
10.0K