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Typus
KomplettPlagiat
Bearbeiter
Klgn
Gesichtet
Yes.png
Untersuchte Arbeit:
Seite: 42, Zeilen: 1 ff. (entire page)
Quelle: Accelrys Inc. - Forcefield-Based Simulations 1998
Seite(n): 37, 38, 39, Zeilen: 37:9-12; 38:1ff; 39:1ff
The rules themselves depend on the electronegativity, hardness, and ionization of the atoms as well as atomic anharmonicities and the covalent radii and well depths. The latter quantities are fit parameters, and the former three are calculated.

The ESFF angle types are classified according to ring, symmetry, and π-bonding information into five groups:

  • The normal class includes unconstrained angles as well as those associated with 3- , 4- and 5-membered rings. The ring angles are further classified based on whether one (exo) or both bonds (endo) are in the ring. Additionally, angles with only central atoms in a ring are also differentiated.
  • The linear class includes angles with central atoms having sp hybridization, as well as angles between two axial ligands in a metal complex.
  • The perpendicular class is restricted to metal centers and includes angles between axial and equatorial ligands around a metal center.
  • The equatorial class includes angles between equatorial ligands of square planar (sqp), trigonal bipyramidal (tbp), octahedral (oct), pentagonal bipyramidal (pbp), and hexagonal bipyramidal (hbp) systems.
  • The π−system class includes angles between pseudo atoms. This class is further differentiated in terms of normal, linear, perpendicular, and equatorial types.

The rules that determine the parameters in the functional forms depend on the ionization potential and, for equatorial angles, the periodicity. In addition to these calculated quantities, the parameters are functions of the atomic radii and well depths of the central and end atoms of the angle, and, for planar angles, two overlap quantities and the 1-3 equilibrium distances.

To avoid the discontinuities that occur in the commonly used cosine torsional potential when one of the valence angles approaches 180°, ESFF uses a functional form that includes the sine of the valence angles in the torsion. These terms ensure that the function goes smoothly to zero as either valence angle approaches 0° or 180°, as it should. The rules associated with this expression depend on the central bond order, ring size of the angles, hybridization of the atoms, and two atomic parameters for the central [atom, which is fit.]

[page 37]

The rules themselves depend on the electronegativity, hardness, and ionization of the atoms as well as atomic anharmonicities and the covalent radii and well depths. The latter quantities are fit parameters, and the former three are calculated.

[page 38]

The ESFF angle types are classified according to ring, symmetry, and π-bonding information into five groups:

  • The normal class includes unconstrained angles as well as those associated with 3-, 4-, and 5-membered rings. The ring angles are further classified based on whether one (exo) or both bonds (endo) are in the ring. Additionally, angles with only central atoms in a ring are also differentiated.
  • The linear class includes angles with central atoms having sp hybridization, as well as angles between two axial ligands in a metal complex.

[page 39]

  • The perpendicular class is restricted to metal centers and includes angles between axial and equatorial ligands around a metal center.
  • The equatorial class includes angles between equatorial ligands of square planar (sqp), trigonal bipyramidal (tbp), octahedral (oct), pentagonal bipyramidal (pbp), and hexagonal bipyramidal (hbp) systems.
  • The π system class includes angles between pseudoatoms. This class is further differentiated in terms of normal, linear, perpendicular, and equatorial types.

The rules that determine the parameters in the functional forms depend on the ionization potential and, for equatorial angles, the periodicity. In addition to these calculated quantities, the parameters are functions of the atomic radii and well depths of the central and end atoms of the angle, and, for planar angles, two overlap quantities and the 1–3 equilibrium distances.

To avoid the discontinuities that occur in the commonly used cosine torsional potential when one of the valence angles approaches 180°, ESFF uses a functional form that includes the sine of the valence angles in the torsion. These terms ensure that the function goes smoothly to zero as either valence angle approaches 0° or 180°, as it should. The rules associated with this expression depend on the central bond order, ring size of the angles, hybridization of the atoms, and two atomic parameters for the central atom which is fit.

Anmerkungen

No source is given.

Sichter
(Klgn), WiseWoman

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