Can Transition Metals and Group II Mono- and Dications Discriminate between Homo- and Heterochiral XYYX’ Dimers (X,X’=H,Me; Y=O,S,Se)?

摘要: We present a density functional theory and ab initio (MP2) study of stereoisomer discrimination between the homochiral heterochiral dimers form M(XYYX')2, where M is cationic metal (Li + , Ca 2+ Zn Cu ) complexing chalcogen-chalcogen bridges (H2O2, H2S2, H2Se2, their corresponding methyl dimethyl derivatives). The complexes examined were in general found to be more stable than complexes, with exception several selenium-containing complexes. large majority relative energy differences amounted 1 kJ/mol or less, largest gap being 3.42 case (HSeSe(CH3))2 at B3LYP/aug-cc-pVTZ. Racemization mechanisms these description bonding using Atoms Molecules Bader are also presented.