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Related Concept Videos

Properties of Transition Metals02:58

Properties of Transition Metals

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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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Colors and Magnetism03:02

Colors and Magnetism

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Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
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Valence Bond Theory02:42

Valence Bond Theory

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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...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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Metal-Ligand Bonds02:51

Metal-Ligand Bonds

25.6K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
25.6K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

1.6K
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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Updated: Mar 29, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Multireference Character for 3d Transition-Metal-Containing Molecules.

Wanyi Jiang1, Nathan J DeYonker2, Angela K Wilson1

  • 1Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, Denton, Texas 76203-5070, United States.

Journal of Chemical Theory and Computation
|November 25, 2015
PubMed
Summary
This summary is machine-generated.

This study evaluates quantum method reliability for 3d transition metals using coupled cluster and configuration interaction diagnostics. New criteria for T1, D1, and percent total atomization energy (%TAE) help identify species with significant nondynamical correlation.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Materials Science

Background:

  • Single-reference quantum methods are widely used but can be unreliable for systems with strong electron correlation.
  • Transition metal species often exhibit complex electronic structures due to the involvement of d-orbitals.

Purpose of the Study:

  • To assess the reliability of single-reference quantum methods for 3d transition metal compounds.
  • To develop improved diagnostic criteria for identifying nondynamical correlation.

Main Methods:

  • Examination of coupled cluster (CC) and configuration interaction (CI) diagnostics.
  • Analysis of T1 and D1 diagnostics (norms of CC amplitudes).
  • Evaluation of C0(2) (CI wave function weight) and percent total atomization energy (%TAE).

Main Results:

  • T1 and D1 diagnostics show strong correlation for specific metal-ligand bonds.
  • Combined use of T1, D1, and %TAE offers a more robust assessment of nondynamical correlation.
  • New criteria (T1 > 0.05, D1 > 0.15, |%TAE| > 10) are proposed for identifying problematic species.
  • Some challenging molecules like Mn2 and Cr2 do not meet these proposed thresholds.

Conclusions:

  • The proposed diagnostics can help identify inorganic species where single-reference methods may fail.
  • Current CC diagnostics might be insufficient for all cases of pronounced nondynamical correlation.
  • Further refinement of diagnostic tools is needed for accurate computational predictions in transition metal chemistry.