超价素化合物的四环键
Zhihao Niu1, Sean A C McDowell2, Qingzhong Li1
1The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
Molecules (Basel, Switzerland)
|October 28, 2023
概括
这项研究探讨了碳和分子中的四键. 环键强度受到素电子负性的影响,基化合物显示显著增强的相互作用.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 超分子化学 超分子化学
背景情况:
- 环键是14组元素的非共价相互作用.
- 了解四键特性对于设计新型材料和催化剂至关重要.
- 素替代剂对四键强度的影响需要进一步研究.
研究的目的:
- 为了研究PhXF2Y(TF3) 和MCN电子捐赠者之间的烯键.
- 为了分析素电子阴性对四键强度的影响.
- 为了探索涉及的四键的增强.
主要方法:
- 使用M06-2X函数的密度函数理论 (DFT) 计算.
- 使用的基本集合: aug-cc-pVDZ.
- 素替代剂 (X和Y) 和金属中心 (M) 的系统变化.
主要成果:
- 环键强度随着素X的电子阴性增加而增加,但随着素Y的电子阴性减少而减少.
- 大多数基于碳的复合体的相互作用能量低于10 kcal/mol.
- 基于的复合物显示出显著增强的四键 (高达~100 kcal/mol) 与共价Si-N相互作用,反转和潜在转移.
结论:
- 素替代剂的性质和位置极大地影响着四键强度.
- 基于的四键比它们的碳对应物强得多,表现出共价性质.
- 这些发现为管理非共价相互作用的因素及其潜在应用提供了洞察力.
更多相关视频
12:43The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
Published on: November 28, 2016
8.6K
08:46Preparation and Reactivity of a Triphosphenium Bromide Salt: A Convenient and Stable Source of PhosphorusI
Published on: November 22, 2016
7.8K
相关概念视频
Halogens
18.5K
Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group.
18.5K
Alkyl Halides
16.7K
Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
16.7K
Hybridization of Atomic Orbitals II
32.3K
sp3d and sp3d 2 Hybridization
32.3K
Exceptions to the Octet Rule
28.4K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.4K
Halogenation of Alkenes
15.7K
Halogenation is the addition of chlorine or bromine across the double bond in an alkene to yield a vicinal dihalide. The reaction occurs in the presence of inert and non-nucleophilic solvents, such as methylene chloride, chloroform, or carbon tetrachloride.
Consider the bromination of cyclopentene. Molecular bromine is polarized in the proximity of the π electrons of cyclopentene. An electrophilic bromine atom adds across the double bond, forming a cyclic bromonium ion intermediate.
Consider the bromination of cyclopentene. Molecular bromine is polarized in the proximity of the π electrons of cyclopentene. An electrophilic bromine atom adds across the double bond, forming a cyclic bromonium ion intermediate.
15.7K
Ionic Bonding and Electron Transfer
41.6K
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.
41.6K
