从ab initio分子动力学和连续溶解方法中,生物相关的双价金属的化数
Tadeáš Kalvoda1, Tomas Martinek1, Pavel Jungwirth1
1Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo Nám. 2, 160 00 Praha 6, Czechia.
The Journal of chemical physics
|February 29, 2024
概括
这项研究比较了用于预测金属离子水化数量的两个计算方法. 这两种方法一般都相互一致,并且对各种双价金属的实验数据也一致.
科学领域:
- 计算化学是一种计算化学.
- 解决方案化学 解决方案化学
- 生物物理化学 生物物理化学
背景情况:
- 金属离子水合数对于物理化学性质至关重要.
- 了解水合是水溶液行为和生物分子相互作用的关键.
研究的目的:
- 为了比较两个计算方法来预测双价金属的水合数.
- 与实验数据对比,评估这些方法的准确性.
主要方法:
- 使用混合显式/连续 DFT-D3//COSMO-RS 溶解模型来确定稳定的水中复杂结构.
- 基于密度函数理论的初始分子动力学被用来计算离子-水辐射分布函数.
主要成果:
- 这两种计算方法对大多数双价金属离子产生了可比的水合数.
- 预测的水分数量与现有的实验数据有很好的一致性.
结论:
- DFT-D3//COSMO-RS和ab initio分子动力学方法可靠地预测金属离子水合数.
- 这些验证的计算方法可以促进对溶液中的金属离子行为的理解.
相关概念视频
Formation of Complex Ions
23.6K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
23.6K
Ions as Acids and Bases
23.7K
Salts with Acidic Ions
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
23.7K
Complexation Equilibria: Overview
674
Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
The equilibrium constant of the complexation reaction is represented as the formation constant...
674
Electrolytes: van't Hoff Factor
33.1K
Colligative Properties of Electrolytes
The colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one...
The colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one...
33.1K
Qualitative Analysis
22.3K
For solutions containing mixtures of different cations, the identity of each cation can be determined by qualitative analysis. This technique involves a series of selective precipitations with different chemical reagents, each reaction producing a characteristic precipitate for a specific group of cations. Metal ions within a group are further separated by varying the pH, heating the mixture to redissolve a precipitate, or adding other reagents to form complex ions.
For instance, group IV...
For instance, group IV...
22.3K
Ionic Bonding and Electron Transfer
41.5K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.5K


