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Abstract Quantum mechanical calculations have been carried out to reinvestigate the possibility of formation of true triple bond between s-block metals (Be, Mg, Ca) supported by different s1 type donors… Click to show full abstract
Abstract Quantum mechanical calculations have been carried out to reinvestigate the possibility of formation of true triple bond between s-block metals (Be, Mg, Ca) supported by different s1 type donors (Li, Na, Cu). The existence of true triple bonds has been confirmed by various bonding analyses such as charge decomposition analysis, atoms in molecules, electron localization function and source function analysis. All these molecules were found to have large spontaneity of their formation. The intrinsic strength of these triple bonds has been analyzed by using compliance matrix which suggests their ultra-weak nature.
Journal Title: Chemical Physics Letters
Year Published: 2019
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