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Related Concept Videos

Prochirality02:05

Prochirality

The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
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¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

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This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

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Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...

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Hypervalent Bonding in the OF(a<sup>4</sup>Σ<sup>-</sup>), SF(a<sup>4</sup>Σ<sup>-</sup>), SF<sub>5</sub>/SF<sub>6</sub>, and OSF<sub>4</sub> Species.

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Preparation and In Vitro Characterization of Dendrimer-based Contrast Agents for Magnetic Resonance Imaging
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The Sc(2) dimer revisited.

Apostolos Kalemos1, Ilya G Kaplan, Aristides Mavridis

  • 1Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, P.O. Box 64004, Zografou, Athens 157 10, Greece. armentrout@chem.utah.edu

The Journal of Chemical Physics
|January 26, 2010
PubMed
Summary

This study investigated 32 states of the diatomic scandium molecule (Sc2) using advanced computational methods. Most states exhibit van der Waals interactions, but two key states show significant covalent bonding.

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Area of Science:

  • Computational Chemistry
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • Understanding the electronic states and bonding of diatomic molecules is crucial in chemistry.
  • The scandium dimer (Sc2) presents a complex electronic structure due to its open-shell atoms.

Purpose of the Study:

  • To computationally investigate the electronic states of the homonuclear diatomic Sc2 molecule.
  • To characterize the potential energy curves and spectroscopic parameters for various Sc2 states.

Main Methods:

  • Employed multireference computational methods.
  • Utilized basis sets of quadruple quality for high accuracy.
  • Constructed full potential energy curves for identified states.

Main Results:

  • Studied 32 electronic states of Sc2, originating from ground and first excited atomic channels.
  • Identified 30 states as van der Waals bound with interaction energies of 3-5 kcal/mol.
  • Characterized two states, X (5)Sigma(u)(-) and 1 (3)Sigma(u)(-), as covalently bound, with the former having a dissociation energy (D(e)) of 48 kcal/mol.

Conclusions:

  • The majority of Sc2 states studied are weakly bound van der Waals complexes.
  • The X (5)Sigma(u)(-) and 1 (3)Sigma(u)(-) states represent significant covalent bonding in Sc2.
  • Accurate spectroscopic parameters were determined for these important electronic states.