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Related Concept Videos

Hydrogen Bonds00:26

Hydrogen Bonds

131.9K
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....
131.9K
Hydrogen Bonds01:04

Hydrogen Bonds

13.6K
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...
13.6K
Other Nuclides: 31P, 19F, 15N NMR01:16

Other Nuclides: 31P, 19F, 15N NMR

765
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
765
Imaging Studies III: Computed Tomography01:27

Imaging Studies III: Computed Tomography

323
DefinitionComputed Tomography (CT) of the genitourinary (GU) tract is a non-invasive imaging modality that utilizes X-rays and computer processing to generate detailed cross-sectional images of the urinary system, encompassing the kidneys, ureters, bladder, and adjacent structures such as the adrenal glands.PurposeCT scans of the GU tract serve several diagnostic and therapeutic purposes, including:Diagnosis of Urinary Tract Diseases: Detects kidney stones, tumors, cysts, and congenital...
323
Carbon-13 (¹³C) NMR: Overview01:10

Carbon-13 (¹³C) NMR: Overview

7.7K
Carbon-13 is a naturally occurring NMR-active isotope of carbon with a low natural abundance of 1.1%. In contrast, carbon-12 is the most abundant isotope of carbon with zero nuclear spin. Therefore, it is NMR inactive. The gyromagnetic ratio of carbon-13 is smaller than that of protons. As a result, carbon-13 resonance is about 6000 times weaker than proton resonance. For a given magnetic field strength, the resonance frequency of carbon-13 is about one-fourth of the resonance frequency for...
7.7K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.8K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.8K

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Design and Operation of a Continuous 13C and 15N Labeling Chamber for Uniform or Differential, Metabolic and Structural, Plant Isotope Labeling
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Hydrogen splitting by pyramidalized 13-15 donor-acceptor cryptands: A computational study.

Majid El-Hamdi1, Alexey Y Timoshkin1

  • 1Institute of Chemistry, St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg 199034, Russian Federation.

Journal of Computational Chemistry
|April 25, 2019
PubMed
Summary
This summary is machine-generated.

New donor-acceptor cryptands featuring pyramidalized perfluorinated moieties effectively split molecular hydrogen. Computational studies predict highly exothermic reactions with low activation barriers, identifying promising candidates for experimental validation.

Keywords:
DFT studyLewis acidsLewis basescryptandshydrogen splitting

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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Donor-acceptor cryptands are crucial for molecular recognition and catalysis.
  • Pyramidalized molecules offer unique electronic and steric properties.
  • Efficient molecular hydrogen activation remains a significant challenge in chemistry.

Purpose of the Study:

  • To design and computationally investigate novel donor-acceptor cryptands.
  • To assess the kinetic stability of perfluorinated adamantane derivatives.
  • To evaluate the potential of these cryptands for heterolytic hydrogen splitting.

Main Methods:

  • Ab initio calculations using M06-2X and ωB97X-D levels of theory.
  • Structural and electronic property analysis of designed cryptands.
  • Transition state calculations for hydrogen splitting reactions.

Main Results:

  • Successful construction and computational study of new donor-acceptor cryptands.
  • Demonstrated kinetic stability of perfluorinated bora- and ala-adamantane against fluorine migration.
  • Predicted highly exothermic and exergonic hydrogen splitting with low activation barriers by the cryptands.

Conclusions:

  • The designed cryptands, particularly those with pyramidalized perfluorinated acceptor moieties, are effective for molecular hydrogen heterolytic splitting.
  • Identified promising candidates for future experimental investigations.
  • The study provides a theoretical foundation for developing new catalysts for hydrogen activation.