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Related Concept Videos

π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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, resulting in...
Electron Configurations02:46

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as annulenes. In...
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Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Electron Orbital Model01:18

Electron Orbital Model

Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...

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Related Experiment Video

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Angle-resolved Photoemission Spectroscopy At Ultra-low Temperatures
08:53

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Published on: October 9, 2012

Electron-electron correlation in graphite: a combined angle-resolved photoemission and first-principles study.

A Grüneis1, C Attaccalite, T Pichler

  • 1IFW Dresden, P.O. Box 270116, Dresden, Germany.

Physical Review Letters
|February 1, 2008
PubMed
Summary

Electron correlation significantly impacts semimetallic graphite's electronic properties. Advanced GW approximation calculations improve accuracy, highlighting its importance for understanding transport and Raman scattering in carbon materials.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Semimetallic graphite exhibits complex electronic band structures.
  • Accurate theoretical modeling is crucial for understanding its properties.
  • Previous calculations often failed to capture key experimental observations.

Purpose of the Study:

  • To experimentally measure and theoretically model the electronic band structure of graphite.
  • To investigate the role of electron-electron correlation in graphite's electronic properties.
  • To compare different theoretical approaches against experimental data.

Main Methods:

  • Angle-resolved photoemission spectroscopy (ARPES) for experimental measurements.
  • First-principles calculations, including density-functional theory (DFT).
  • GW approximation for incorporating electron-electron correlation.

Main Results:

  • ARPES measurements revealed detailed three-dimensional band dispersion, Fermi velocities, and effective masses.
  • DFT calculations underestimated band slopes and trigonal warping.
  • GW approximation significantly improved agreement with experimental data near the Fermi level.

Conclusions:

  • The independent electron picture breaks down in semimetallic graphite.
  • Electron correlation plays a critical role in accurately describing graphite's electronic behavior.
  • These findings are vital for interpreting transport and Raman scattering experiments in carbon-based materials.