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Related Concept Videos

Properties of Transition Metals02:58

Properties of Transition Metals

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.
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
Properties of Organometallic Compounds01:23

Properties of Organometallic Compounds

Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
Transformation of Plane Stress01:18

Transformation of Plane Stress

Studying stress transformation is essential in understanding how stress components within a material, like a cube under plane stress, change with rotation. This change is analyzed by considering a prismatic element within the cube. As the element rotates, the stress components acting on it—both normal and shearing stresses—change in magnitude and orientation. This change is quantified using trigonometric functions of the rotation angle, relating the forces acting on the rotated element's faces...
Transition State Theory01:25

Transition State Theory

Transition-state theory, also known as activated-complex theory, provides a molecular-level explanation of reaction rates in both gas-phase and solution-phase reactions. It extends earlier kinetic models by considering the formation of a short-lived, high-energy configuration during a reaction.The progress of a chemical reaction can be represented using a reaction profile, which plots potential energy against the reaction coordinate. As two reactant molecules approach one another, their...

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Related Experiment Video

Updated: Jul 17, 2026

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

Do spin state changes matter in organometallic chemistry? A computational study.

José-Luis Carreón-Macedo1, Jeremy N Harvey

  • 1School of Chemistry and Centre for Computational Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.

Journal of the American Chemical Society
|May 6, 2004
PubMed
Summary

Spin changes in organometallic chemistry affect reaction rates. Computational studies reveal how potential energy surface topology explains reactivity, identifying "spin-blocked" reactions and fast processes.

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Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Chemical Kinetics

Background:

  • Spin changes are common in organometallic reactions.
  • The influence of spin changes on reaction kinetics remains poorly understood.

Purpose of the Study:

  • To investigate the role of singlet and triplet potential energy surfaces in organometallic reaction kinetics.
  • To rationalize observed reactivity by analyzing surface topology and crossing regions.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Analysis of singlet and triplet potential energy surfaces and their crossing regions.
  • Comparison with experimental and high-level computational energetics.

Main Results:

  • The topology of potential energy surfaces and their crossings effectively explains reaction rates.
  • The slow addition of dihydrogen to W[N(CH(2)CH(2)NSiMe(3))(3)]H is identified as a "spin-blocked" reaction with a high energy barrier.
  • The fast addition of CO to TpCo(CO) is attributed to a low-energy crossing between singlet and triplet surfaces.

Conclusions:

  • Potential energy surface topology is a key factor in understanding spin changes and reactivity in organometallic chemistry.
  • DFT methods provide reliable energetics for studying these spin-dependent processes.