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Related Concept Videos

Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group with both...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Stereoisomerism02:52

Stereoisomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Encapsulation of the Be(II) cation: spectroscopic and computational study.

Karl J Shaffer1, Ross J Davidson, Anthony K Burrell

  • 1Chemistry Institute of Fundamental Sciences, Massey University, Turitea Campus, Private Bag 11 222, Palmerston North, New Zealand 4442.

Inorganic Chemistry
|March 13, 2013
PubMed
Summary
This summary is machine-generated.

Computational modeling of beryllium(II) complexes reveals insights into their structures and magnetic shielding. Improved correlation between calculated and experimental values suggests specific structural arrangements influence beryllium-9 NMR chemical shifts.

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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Tetracoordinate beryllium(II) complexes are of interest due to their unique structural and electronic properties.
  • Understanding the relationship between molecular structure and spectroscopic properties is crucial for designing new materials.

Purpose of the Study:

  • To computationally model the structures of novel beryllium(II) complexes.
  • To determine the magnetic shielding values and correlate them with experimental beryllium-9 NMR chemical shifts.
  • To investigate the origins of unexpected fluorescence in these complexes.

Main Methods:

  • Gauge-including atomic orbital (GIAO) method at the 6-311++g(2d,p) level for computational modeling.
  • Analysis of beryllium-9 NMR chemical shifts in various solvents.
  • Calculation of molecular orbital diagrams to explain electronic transitions.

Main Results:

  • Good correlation between calculated and experimental (9)Be NMR chemical shifts in polar protic solvents.
  • Alternative modeled structures improved the correlation, suggesting incomplete encapsulation in some cases.
  • Several complexes exhibited unexpected fluorescence attributed to delocalization across aromatic rings bridged by Be(II).

Conclusions:

  • Computational modeling accurately predicts (9)Be NMR chemical shifts for certain beryllium(II) complexes.
  • Structural conformation and encapsulation significantly influence spectroscopic properties.
  • Coordination to Be(II) can induce fluorescence through enhanced electronic delocalization.