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

Das, A and Arunan, E (2022) Non-covalent bonds in group 1 and group 2 elements: the ‘alkalene bond’. In: Physical Chemistry Chemical Physics .

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Abstract

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. ©

Item Type:	Journal Article
Publication:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
Additional Information:	The copyright for this article belongs to Royal Society of Chemistry.
Keywords:	Alkali metals; Alkaline earth metals; Alkalinity; Ammonia; Binding energy; Calculations; Chlorine compounds; Electron density measurement; Group theory; Molecules; Wave functions, Ab initio; Ab initio calculations; Atoms-in-molecules analysis; Basis sets; Bond critical points; Donor molecules; Homogeneous samples; Noncovalent; Strong correlation; Weak bond, Carrier concentration
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	09 Jan 2023 08:58
Last Modified:	09 Jan 2023 08:58
URI:	https://eprints.iisc.ac.in/id/eprint/78929

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