By Prof. Dr. Peter Comba, Prof. Dr. Trevor W. Hambley, Dr. Bodo Martin(auth.)

ISBN-10: 3527317996

ISBN-13: 9783527317998

ISBN-10: 3527628126

ISBN-13: 9783527628124

After the second one version brought first density practical idea features, this 3rd version expands in this subject and provides specified perform in molecular mechanics calculations and DFT. additionally, the educational with its interactive workouts has been thoroughly revised and makes use of the very newest software program, a whole model of that is enclosed on CD, permitting readers to hold out their very own preliminary experiments with forcefield calculations in organometal and complicated chemistry.Content:
Chapter 1 creation (pages 3–7):
Chapter 2 Molecular Modeling tools in short (pages 9–18):
Chapter three Parameterization, Approximations and obstacles of Molecular Mechanics (pages 19–59):
Chapter four Computation (pages 61–68):
Chapter five The a number of Minima challenge (pages 69–73):
Chapter 6 Conclusions (pages 75–76):
Chapter 7 Structural facets (pages 79–88):
Chapter eight Stereoselectivities (pages 89–109):
Chapter nine steel Ion Selectivity (pages 111–126):
Chapter 10 Spectroscopy (pages 127–148):
Chapter eleven Electron move (pages 149–157):
Chapter 12 digital results (pages 159–170):
Chapter thirteen Bioinorganic Chemistry (pages 171–181):
Chapter 14 Organometallics (pages 183–193):
Chapter 15 Compounds with s?, p?, and f?Block parts (pages 195–201):
Chapter sixteen The version, the foundations, and the Pitfalls (pages 205–213):
Chapter 17 instructional (pages 215–292):

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Extra resources for Molecular Modeling of Inorganic Compounds, Third Edition

Sample text

The DREIDING force field, which has been developed for a range of small organic molecules, including the most common hetero atoms, and for main group inorganic compounds, uses a conventional set of potential energy functions with a set of parameters that are based on very simple rules [123]. The hybridization and atomic number together fully define the atom type (to date, the definition of the oxidation state and electronic structure of transition metal ions are not included). The parameters used are either derived from structural data of reference molecules (bond radii and angles), taken from the literature (van der Waals parameters, charges), or based on data fitting.

The basis on which the elements of a cluster are separated, how this property is measured quantitatively and what the clustering level is – that is, how many elements there are in average per cluster – are all important factors. One obvious property for clustering in coordination compounds is chelate ring conformations [75], but it could also be a particular valence angle, a bond length ratio, or a symmetry measure [76, 77]. An important step is the measurement of this property and the grouping of the compounds into different clusters.

By doing this, the potential energy surface becomes steeper and the energy difference between various conformers might increase, leading to differences in the calculated conformational equilibria. A number of force fields used in organic chemistry have been fitted to thermodynamic data, and most force fields used in inorganic chemistry are based on these. Also, initial guesses for parameters are often based on spectroscopic force constants and therefore related to physically meaningful parameters.

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Molecular Modeling of Inorganic Compounds, Third Edition by Prof. Dr. Peter Comba, Prof. Dr. Trevor W. Hambley, Dr. Bodo Martin(auth.)

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