在分子共晶体中,键和堆叠/T型相互作用之间的相互作用
Aurora J Cruz-Cabeza1, Peter R Spackman2, Amy V Hall3
1Department of Chemistry, Durham University, Durham, DH1 3LE, UK. aurora.j.cruz-cabeza@durham.ac.uk.
Communications chemistry
|December 2, 2024
概括
键并不是共同晶体形成的唯一驱动因素. 堆叠和T型相互作用同样重要,这表明未来的晶体工程应该优化两者. 这影响了分子共晶体的设计.
科学领域:
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
- 材料科学是一种材料科学.
背景情况:
- 超分子合成子和键在历史上主导了共晶形成的理解.
- 分子共晶体中键的确切作用和主导地位需要进一步研究.
研究的目的:
- 分析 1:1 两组合共晶体中不同分子间相互作用的相对重要性.
- 重新评估在晶体工程和共晶体设计中对键的传统关注.
主要方法:
- 在剑桥结构数据库中对1:1的两组合共晶体进行了广泛的分析.
- 在共晶二聚体中量化和比较结,堆叠和T型相互作用.
主要成果:
- 堆叠和T型相互作用与分子共晶体中的键同样重要,如果不是更重要的话.
- 只有20%的分析的共晶二聚体仅涉及强键;超过50%包括堆叠/T型相互作用.
- 结合和堆叠/T型相互作用都同样有助于同晶格子的稳定.
结论:
- 晶体工程和共晶体设计不应该专注于键.
- 未来的策略必须包括优化结和堆叠/T型相互作用,以实现有效的共晶稳定.
相关概念视频
Metallic Solids
18.2K
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.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.2K
Ionic Crystal Structures
14.1K
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...
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...
14.1K
Noncovalent Attractions in Biomolecules
48.8K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
48.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
41.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
41.5K
Hydrogen Bonds
8.0K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
8.0K
Protein-protein Interfaces
12.5K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.5K


