由主要组元素形成的非共价键的统一分类:一个桥梁到化学键的桥梁
Arijit Das1, Elangannan Arunan1
1Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India. arunan@iisc.ac.in.
Physical chemistry chemical physics : PCCP
|July 12, 2023
概括
本研究引入了对非对应债券的新分类,根据其电子属性将其分类为封闭 (NCB-C) 或共享 (NCB-S). 这个框架将分子间非共价相互作用与分子内化学键联系起来.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 化学结合理论 化学结合理论
背景情况:
- 非共价相互作用在化学和生物学中至关重要.
- 现有的非对应债券分类缺乏统一的理论基础.
- 了解分子间和分子内键之间的关系是必不可少的.
研究的目的:
- 研究分子间非共价键 (D-XA) 的性质.
- 为非共价债券开发一个新的分类系统.
- 为了建立分子间非共价键和分子内化学键之间的联系.
主要方法:
- 使用MP2级理论计算结合能量.
- 在ab initio波函数上进行了原子在分子 (AIM) 分析.
- 在键关键点 (BCP) 确定电子密度和分析的结合能量与电子密度图.
主要成果:
- 不共价债券根据图片斜率分类为非共价债券封闭 (NCB-C) 和非共价债券共享 (NCB-S).
- 斜率的推算揭示了与分子内离子和共价键机制的联系.
- 键和类似的相互作用被归类为NCB-S,而离子相互作用经常形成NCB-C键.
结论:
- 为非对应债券 (NCB-C和NCB-S) 建立了一个新的分类方案.
- 这种分类提供了分子间非共价和分子内化学键之间的联系.
- 这项研究为化学相互作用的基本性质提供了新的见解.
相关概念视频
Covalent Bonds
146.7K
Overview
146.7K
Chemical Bonds
16.7K
Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons...
16.7K
Types of Chemical Bonds
76.2K
Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.
76.2K
Covalent Bonding and Lewis Structures
49.6K
Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
49.6K
Coordination Compounds and Nomenclature
21.7K
In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
21.7K
Polar Covalent Bonds
21.5K
Covalent bonds are formed between two atoms when both have similar tendencies to attract electrons to themselves (i.e., when both atoms have identical or fairly similar ionization energies and electron affinities). Nonmetal atoms frequently form covalent bonds with other nonmetal atoms. For example, the hydrogen molecule, H2, contains a covalent bond between its two hydrogen atoms. When two separate hydrogen atoms with a particular potential energy approach each other, their valence orbitals...
21.5K


