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First ICN Adduct with a Selenium Donor (R = Se): Is It an Ionic [RSeCN] + I − or a “T‐Shaped” R(I)SeCN Hypervalent Compound?
Author(s) -
Aragoni M. Carla,
Arca Massimiliano,
Demartin Francesco,
Devillanova Francesco A.,
Garau Alessandra,
Grimaldi Patrizio,
Isaia Francesco,
Lelj Francesco,
Lippolis Vito,
Verani Gaetano
Publication year - 2004
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200300762
Subject(s) - hypervalent molecule , chemistry , adduct , selenium , dimer , crystal structure , atom (system on chip) , chalcogen , ionic bonding , crystallography , medicinal chemistry , stereochemistry , ion , organic chemistry , reagent , computer science , embedded system
The 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)