Chalcogen 'like-like' Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study.

ABSTRACT: In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen 'like-like' interactions. A preliminary CSD inspection revealed two predominant structural patterns, depending on the anti or syn conformation adopted by the substituents of the S₃/Se₃ bridge, leading to bifurcated or double chalcogen bonding interactions, respectively. In order to analyze these two relevant structural motifs we have used a series of S and Se derivatives Ch₃X₂ (Ch = S and Se and X = H, F, CN, and CF₃) which act as both electron donor (using the lone pairs) and acceptor (using the σ-holes) entities. Besides, we have carried out "atoms in molecul

SUBMITTER: Bauza A 

PROVIDER: S-EPMC6017106 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature