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Related Concept Videos

Structural Isomerism02:34

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...
Resonance02:52

Resonance

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Stereoisomerism of Cyclic Compounds02:33

Stereoisomerism of Cyclic Compounds

In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...

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Related Experiment Video

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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Cyclic and linear NiO2: a multireference configuration interaction study.

Olaf Hübner1, Hans-Jörg Himmel

  • 1Anorganisch-Chemisches Institut, Universität Heidelberg , Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany.

The Journal of Physical Chemistry. A
|August 30, 2012
PubMed
Summary
This summary is machine-generated.

This study investigates nickel dioxide (NiO2) isomers using advanced computational methods. Multireference calculations reveal detailed electronic structures and energy landscapes, highlighting limitations of prior density functional studies.

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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Nickel dioxide (NiO2) exists in linear (ONiO) and triangular (Ni(O2)) isomeric forms.
  • Understanding the electronic structure and energetics of these isomers is crucial for predicting their reactivity and properties.

Purpose of the Study:

  • To investigate the electronic states and energy differences of ONiO and Ni(O2) isomers.
  • To determine the transition structure and reaction energy for isomer interconversion and fragmentation.
  • To evaluate the accuracy of different computational methods for studying NiO2.

Main Methods:

  • Multiconfiguration Self-Consistent Field (MCSCF) calculations.
  • Multireference Configuration Interaction (MRCI) calculations.
  • Wave function-based computational approaches.

Main Results:

  • The ground electronic terms for ONiO and Ni(O2) were identified as 1Σg+ and 1A1, respectively.
  • Excited electronic states and their relative energies were calculated for both isomers.
  • A transition structure between the isomers was located at 2.76 eV, and the fragmentation energy for Ni(O2) → Ni + O2 was found to be 1.15 eV.

Conclusions:

  • Advanced multireference methods provide accurate electronic structure data for NiO2 isomers.
  • Previous density functional theory investigations were found to be inadequate for this system.
  • The study emphasizes the importance of using multireference treatments for accurate NiO2 electronic structure calculations.