Non-covalent bonds in group 1 and group 2 elements: the ‘alkalene bond’

文献信息

发布日期 2022-11-08
DOI 10.1039/D2CP03904D
影响因子 3.676
作者

Arijit Das, E. Arunan


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摘要

The non-covalent bonds formed by group 1 and group 2 elements were systematically analysed by ab initio calculations at the MP2/aug-cc-pVDZ (for Ca, 6-311++G(2df,p) basis sets were used) level of theory to classify the weak bonds, followed by Atoms in Molecules (AIM) analysis of the ab initio wave functions. It has been established that there is a strong correlation between the electron density at the non-covalent bond critical point (BCP) and the binding energy for each homogeneous sample of complexes. The slopes of the electron density versus binding energy plot have been obtained for group 1 and group 2 donor molecules (Dn–X⋯A, for X = H, D = F/–OH/–SH, for X = Li, Na, D = F/Cl/Br and for X = Be, Mg, and Ca, D = F/Cl/H) with a set of acceptor molecules (A), which includes H2O, NH3, H2S, PH3, HCHO, C2H4, HCN, CO, CH3OH and CH3OCH3. The bonds formed by group 1 (except H-bonds) and group 2 belong to a high slope dominated by electrostatics, with several similarities, leading us to propose a common name, ‘alkalene bond’, for non-covalent bonding in alkali and alkaline earth metals.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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