First ICN Adduct with a Selenium Donor (R = Se): Is It an Ionic [RSeCN]+I− or a “T‐Shaped” R(I)SeCN Hypervalent Compound?

Abstract

AbstractThe reaction between 1,3‐dimethyl‐4‐imidazoline‐2‐selone (2) and ICN gave the adduct 2·ICN, whose crystal structure features dimers made up of two [2·CN]+ and two I− which strongly interact. Hybrid DFT calculations on the adduct 2·ICN, on the cation [2·CN]+, and on the dimer (2·ICN)2 account for a partially hypervalent selenium atom in 2·ICN and for the observed structural features. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)