INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH

2022 ◽  
Vol 63 (3) ◽  
Keyword(s):  
Alkali Metal ◽  
Metal Hydrides ◽  
Dihydrogen Bond ◽  
Bond Interaction

scholarly journals Theoretical Investigation of Intermolecular Dihydrogen Bonds in C2H2···HM and C2H4···HM (M = Li, Na and K) Complexes: A DFT and ab initio Study

2021 ◽  
Vol 33 (8) ◽  
pp. 1811-1818
Author(s):  
D. Parimala Devi ◽  
Tom Giju ◽  
G. Praveena ◽  
A. Abiram
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Bond Formation ◽  
Bond Distance ◽  
Metal Hydrides ◽  
Functional Theory ◽  
Dihydrogen Bond ◽  
Dihydrogen Bonds

This study aims to investigate the dihydrogen bond formation in ethyne (C2H2) and ethene (C2H4) with alkali metal hydrides (HM; M = Li, Na and K) complexes using density functional theory (DFT) and ab initio methods. It mainly focuses on the comparison of the performances of different functionals of DFT and ab initio method on the intermolecular dihydrogen bonded complexes. The geometrical parameter and energy values agree with the formation of dihydrogen bonds in the complexes. Among the ethyne and ethene complexes, the smallest dihydrogen bond distance was formed by C2H2···HK and C2H4···HK, respectively. The C2H2 is found to form better dihydrogen bond (DHB) with alkali metal hydrides than C2H4. Among all the functionals, M06L was observed to predict shortest H···H bond distance, while M062X the longest. Natural bond orbital (NBO), quantum theory of atom in molecules (QTAIM) along with molecular electrostatic potential (MEP) analysis further confirms the dihydrogen bond formation.

A Convenient Preparation of Anhydrous Alkali Metal Thiocarboxylates

1983 ◽  
Vol 38 (12) ◽  
pp. 1585-1590 ◽  
Author(s):  
Shinzi Kato ◽  
Motohiro Oguri ◽  
Masaru Ishida
Keyword(s):  
Alkali Metal ◽  
Physical Properties ◽  
Metal Hydrides ◽  
High Yields ◽  
Convenient Preparation

A series of alkali metal thiocarboxylates (1-5) were found to be readily obtained in high yields by the reaction of thiocarboxylic acids with metal hydrides (LiH, NaH, KH), and rubidium or caesium acetates, respectively. Their physical properties were disclosed

Pressure induced phase transformations in alkali metal hydrides

2001 ◽  
Vol 21 (2) ◽  
pp. 105-113 ◽  
Author(s):  
Sadhna Singh ◽  
R. K. Singh
Keyword(s):  
Alkali Metal ◽  
Phase Transformations ◽  
Metal Hydrides

scholarly journals Alkali Metal Hydride Complexes: Well-Defined Molecular Species of Saline Hydrides

2015 ◽  
Vol 68 (8) ◽  
pp. 1190 ◽  
Author(s):  
Lea Fohlmeister ◽  
Andreas Stasch
Keyword(s):  
Alkali Metal ◽  
Molecular Species ◽  
Metal Hydride ◽  
Alkali Metals ◽  
Metal Hydrides ◽  
Hydride Complexes ◽  
Ionic Solids ◽  
Hydride Elimination ◽  
Alkali Metal Hydride ◽  
Group 1

The first examples of well-defined alkali metal hydride complexes have been synthesised and characterised in recent years, and their properties and underlying principles for their generation and stabilisation are emerging. This article gives an account of the hydrides of the alkali metals (Group 1 metals) and selected ‘-ate’ complexes containing hydrides and alkali metals, and reviews the chemistry of well-defined alkali metal hydride complexes including their syntheses, structures, and characteristics. The properties of the alkali metal hydrides LiH, NaH, KH, RbH, and CsH are dominated by their ionic NaCl structure. Stable, soluble, and well-defined LiH and NaH complexes have been obtained by metathesis and β-hydride elimination reactions that require suitable ligands with some steric bulk and the ability to coordinate to several metal ions. These novel hydride complexes reward with higher reactivity and different properties compared with their parent ionic solids.

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