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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.
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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory.

Gregory J O Beran1

  • 1Department of Chemistry, University of California , Riverside, California 92521, United States.

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Summary
This summary is machine-generated.

This review covers electronic structure methods for modeling molecular crystals and predicting properties relevant to polymorphism. It highlights techniques like periodic density functional theory for understanding crystal behavior.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Molecular crystals are crucial in pharmaceuticals, organic electronics, and food science.
  • Understanding crystal properties like polymorphism is vital for material design and application.
  • Electronic structure methods offer powerful tools for theoretical investigations of molecular crystals.

Purpose of the Study:

  • To review and summarize key electronic structure techniques for modeling molecular crystals.
  • To discuss the application of these methods in predicting crystal properties relevant to polymorphism.
  • To provide an overview of tools for analyzing crystal structures and interactions.

Main Methods:

  • Periodic Density Functional Theory (PDFT)
  • Periodic Second-Order Møller-Plesset Perturbation Theory (MP2)
  • Fragment-Based Electronic Structure Methods
  • Diffusion Monte Carlo (DMC)

Main Results:

  • These methods accurately predict lattice energies, structures, and vibrational spectra of molecular crystals.
  • Electronic structure calculations aid in crystal structure prediction and understanding polymorphism.
  • The discussed techniques enable the study of phase diagrams and nuclear magnetic resonance (NMR) spectroscopy relevant to crystals.

Conclusions:

  • Electronic structure methods are indispensable for the theoretical study of molecular crystals and polymorphism.
  • A range of computational techniques can predict diverse crystal properties, guiding material development.
  • Further advancements in these methods will enhance our ability to design and control crystalline materials.