在PPh3O共晶体中的非共价和共价O-H···O相互作用:涉及QTAIM,SAPT,NBO和IBSI方法的相关性研究
Suphal Sen1, Ankita Sinha2, Suparna Banerjee3
1School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, Gujarat 382030, India.
ACS omega
|May 27, 2024
概括
这项研究分析了三氧化物 (TPPO) 共同晶体,以了解结合. 研究人员开发了使用键长度估计相互作用能量的方法,帮助未来的共晶设计.
科学领域:
- 固态化学 固态化学
- 超分子化学 超分子化学
- 计算化学是一种计算化学.
背景情况:
- 三酸氧化物 (TPPO) 和其共晶体对于研究键供体聚合物至关重要.
- 了解影响这些相互作用的因素是设计新材料的关键.
研究的目的:
- 系统地调查各种因素对TPPO键供体聚合物的影响.
- 为了评估不同参数的有效性作为共价度指标.
- 建立可靠的经验关系,以估计TPPO共晶体的相互作用能量.
主要方法:
- 利用了分子中的原子量子理论 (QTAIM),自然键轨道 (NBO) 和分子间键强度指标 (IBSI) 的分析.
- 进行了对称性调整扰乱理论 (SAPT) 研究.
- 雇员 M06-2X-D3/def2-TZVP 和 SAPT0/aug-cc-pVDZ 的计算级别.
主要成果:
- 探索了H键供体酸度对TPPO孤独对退化的影响.
- 验证了V{\displaystyle V}/G{\displaystyle G} 和H{\displaystyle H}/ρ{\displaystyle H} 作为有效的共同性指标.
- 开发了两种与高精度 (MAPE < 10%) 连接键长度与相互作用能量的经验相关性.
结论:
- 建立了内在键强度尺度,并分析了H-键相互作用能量组件.
- 证明了统计学上有效的相关性研究在预测未知的共晶体特性方面的潜力.
- 这些发现为共晶设计和属性估计提供了变革性的扩展.
相关概念视频
02:40MO Theory and Covalent Bonding
10.5K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.5K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.4K
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,...
42.4K
02:48Bond Polarity, Dipole Moment, and Percent Ionic Character
28.8K
Bond Polarity
28.8K
02:35Noncovalent Attractions in Biomolecules
50.3K
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,...
50.3K
03:51Molecular Orbital Theory II
19.1K
Molecular Orbital Energy Diagrams
19.1K
01:182D NMR: Overview of Heteronuclear Correlation Techniques
172
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
172