Superalkali-alkaline earthide ion pairs of ^δ+(AM-HMHC)-AM′^δ− (AM = Li, Na and K; AM′ = Be, Mg and Ca) possessing large NLO responses and excellent electronic stabilities and alkalide characteristics: a DFT study

Abstract

Focusing on identifying superalkali-alkaline earthide ion pair, it is shown herein that a novel class of excess electron superalkali compounds theoretically constructed byboth chair and boat forms of 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane, HMHC,...