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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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Solubility of Ionic Compounds

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Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
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Toward a numerically efficient description of bulk-solvated anionic states.

Matheus B Kiataki1, Kaline Coutinho1, Márcio T do N Varella1

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This summary is machine-generated.

We explored vertical electron attachment energy (VAE) for radiosensitizers using computational models. The self-consistent sequential QM/MM polarizable electrostatic embedding (scPEE-S-QM/MM) model offers efficient and accurate VAE calculations for solvated anions.

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Area of Science:

  • Computational chemistry
  • Theoretical chemistry
  • Quantum chemistry

Background:

  • Vertical electron attachment energy (VAE) is crucial for understanding electron-driven processes in molecules.
  • Radiosensitizers, like 1-methyl-4-nitroimidazole, are vital in cancer therapy, and their electronic properties influence efficacy.
  • Accurate computation of VAE in solvated systems is challenging due to complex solute-solvent interactions.

Purpose of the Study:

  • To investigate and compare the accuracy and efficiency of various computational models for calculating the VAE of 1-methyl-4-nitroimidazole.
  • To evaluate the performance of quantum mechanics/molecular mechanics (QM/MM) and QM/polarized continuum (QM/PCM) solvation models.
  • To identify the most suitable computational approach for describing bulk-solvated anions, particularly in the context of radiosensitizers.

Main Methods:

  • Employed QM/MM models, including electrostatic embedding QM/MM (EE-QM/MM) and self-consistent sequential QM/MM polarizable electrostatic embedding (scPEE-S-QM/MM).
  • Utilized QM/polarized continuum (QM/PCM) models with solvent-excluded surface (SES) and Van der Waals (VDW) cavities.
  • Assessed VAE convergence with respect to the number of QM solvent molecules and compared ensemble averages with representative configurations.

Main Results:

  • Full quantum mechanics (QM) calculations were found to be inefficient due to slow convergence.
  • QM/MM and QM/PCM models showed agreement for larger QM regions, but QM/PCM-VDW exhibited artifacts.
  • The scPEE-S-QM/MM model demonstrated faster convergence and better agreement between ensemble averages and representative configurations compared to EE-QM/MM.
  • QM/MM models with electrostatic embedding and representative configurations offer computational savings.

Conclusions:

  • QM/classical models incorporating accurate solute-solvent and solvent-solvent polarization are essential for converged VAE calculations at reasonable costs.
  • The scPEE-S-QM/MM approach is an efficient tool for describing bulk-solvated anions within the QM/MM framework.
  • This method holds potential for improving the description of transient anion states in biomolecules and radiosensitizers, offering an advantage over commonly used microsolvation models.