Halogen bonds with coordinative nature: halogen bonding in a S–I + –S iodonium complex

A detailed study of unexpectedly strong iodonium–sulfur halogen bonds in [I(2-imidazolidinethione) 2 ] + is presented. The interactions are characterized by single-crystal X-ray diffraction, charge density analysis based on QTAIM calculations, mass spectrometry, and NMR spectroscopy. The results, sm...

Full description

Saved in:
Bibliographic Details
Published inCrystEngComm Vol. 17; no. 6; pp. 1231 - 1236
Main Authors Koskinen, L., Hirva, P., Kalenius, E., Jääskeläinen, S., Rissanen, K., Haukka, M.
Format Journal Article
LanguageEnglish
Published 01.01.2015
Online AccessGet full text

Cover

More Information
Summary:A detailed study of unexpectedly strong iodonium–sulfur halogen bonds in [I(2-imidazolidinethione) 2 ] + is presented. The interactions are characterized by single-crystal X-ray diffraction, charge density analysis based on QTAIM calculations, mass spectrometry, and NMR spectroscopy. The results, small R IS = 0.7 and high interaction energy of −60 kJ mol −1 , support a coordinative nature of the halogen bond between the iodonium ion and the sp 2 hybridized sulfur atoms.
ISSN:1466-8033
1466-8033
DOI:10.1039/C4CE01735H