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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
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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.
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...
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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.
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Redox Titration: Other Oxidizing and Reducing Agents01:26

Redox Titration: Other Oxidizing and Reducing Agents

Besides iodine, other oxidizing or reducing agents can serve as titrants in redox titrations. Common oxidizing titrants include KMnO4, cerium(IV), and K2Cr2O7. The choice of oxidizing titrants depends on factors like stability, cost, analyte strength, and reaction rate between the analyte and titrant. KMnO4 is a strong oxidizing titrant that reduces from Mn(VII) to Mn(II) in a highly acidic solution, simultaneously oxidizing the analyte to a higher oxidation state. In this case, KMnO4 acts as a...

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Anticancer Metal Complexes: Synthesis and Cytotoxicity Evaluation by the MTT Assay
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AM1* parameters for vanadium and chromium.

Hakan Kayi1, Timothy Clark

  • 1Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany.

Journal of Molecular Modeling
|March 27, 2009
PubMed
Summary
This summary is machine-generated.

The AM1* semiempirical molecular orbital technique was extended to include vanadium (V) and chromium (Cr) parameters. This advancement provides a more versatile computational tool for studying these transition metals.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Semiempirical molecular orbital methods offer a balance between accuracy and computational cost.
  • The Austin Model 1 (AM1) method is a widely used technique in computational chemistry.
  • Parameterization of existing methods for new elements is crucial for expanding their applicability.

Purpose of the Study:

  • To extend the AM1 semiempirical molecular orbital technique, denoted as AM1*, to include parameterization for vanadium (V) and chromium (Cr).
  • To make AM1* parameters available for a broader range of elements, including transition metals.
  • To evaluate the performance and accuracy of the new AM1* parameters for V and Cr.

Main Methods:

  • Extension of the AM1 semiempirical molecular orbital technique.
  • Parameterization of the AM1* method for vanadium and chromium using s-, p-, and d-orbitals.
  • Comparison of AM1* performance with existing Neglect of Diatomic Differential Overlap (NDDO) Hamiltonians.

Main Results:

  • Successful parameterization of AM1* for vanadium (V) and chromium (Cr).
  • Expanded availability of AM1* parameters to include H, C, N, O, F, Al, Si, P, S, Cl, Ti, V, Cr, Cu, Zn, Br, Zr, Mo, and I.
  • Discussion of the performance and typical errors of AM1* for V and Cr.

Conclusions:

  • The AM1* method, now parameterized for V and Cr, offers a valuable computational tool for studying these elements.
  • The extended parameter set enhances the utility of AM1* for a wider array of chemical systems.
  • Further evaluation and comparison with other NDDO Hamiltonians confirm the applicability of AM1* for V and Cr.