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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

15.6K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen Bonds00:26

Hydrogen Bonds

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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
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¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

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The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
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Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

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The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
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Anionic Chain-Growth Polymerization: Overview01:20

Anionic Chain-Growth Polymerization: Overview

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The polymerization process that involves carbanion as an intermediate is called anionic polymerization. It is also a type of addition or chain-growth polymerization. Anionic polymerization gets initiated by a strong nucleophile such as an organolithium or a Grignard reagent. The most commonly used initiator for anionic polymerization is butyl lithium. Monomers involved in anionic polymerization must possess a vinyl group bonded to one or two electron-withdrawing groups. For instance,...
2.7K
Intermolecular Forces03:13

Intermolecular Forces

75.4K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
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Massive dihydrogen uptake by anionic carbon chains.

Therese Davis Della1, Cherumuttathu H Suresh1

  • 1Chemical Sciences and Technology Division, Academy of Scientific & Innovative Research, CSIR - National Institute for Interdisciplinary Science and Technology, Thiruvananthapuram, 695 019, India. sureshch@niist.res.in sureshch@gmail.com.

Physical Chemistry Chemical Physics : PCCP
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Anionic carbon chains exhibit remarkable hydrogen storage capacity, binding numerous dihydrogen molecules. This breakthrough offers a novel pathway for efficient and stable hydrogen storage solutions.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Acetylene and polyyne carbon chains typically show limited ability to bind dihydrogen (H2).
  • Exploring anionic forms of carbon chains is crucial for understanding novel hydrogen storage mechanisms.

Purpose of the Study:

  • To investigate the dihydrogen uptake capabilities of deprotonated acetylene and polyyne carbon chains.
  • To determine the stability and binding mechanisms of hydrogen molecules adsorbed onto these anionic carbon structures.

Main Methods:

  • Density Functional Theory (DFT) calculations using M06L/6-311++G(d,p) level of theory.
  • Coupled Cluster calculations employing CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ.
  • Electron density analysis to identify bond critical points and confirm H2 binding.
  • Molecular Electrostatic Potential (MESP) analysis to study electron delocalization.

Main Results:

  • Deprotonated anionic and dianionic carbon chains demonstrate significant dihydrogen uptake (45.3 to 62.8 wt%).
  • Complexes with chain lengths up to six carbons can hold 20-32 H2 molecules, showing substantial energetic stabilization.
  • Binding of H2 is confirmed by electron density analysis, and noncovalent interactions between H2 molecules enhance complex stability.

Conclusions:

  • Anionic carbon chains are highly effective hydrogen storage materials, surpassing neutral counterparts.
  • The binding mechanism involves strong interactions, stabilized further by inter-H2 noncovalent bonds.
  • MESP analysis reveals electron delocalization, contributing to the overall stability of the hydrogen-carbon chain complexes.