MS32-P23 Four 2-Hydroxyethyl Substituted NHC Iodide Complexes: Structural Characterization and Theoretical Comparisons Duygu Barut Celepci (Physics, Dokuz Eylül University, İzmir, Turkey) Aydın Aktaş (Chemistry, İnönü University, Malatya, Turkey) Yetkin Gök (Chemistry, İnönü University, Malatya, Turkey) Muhittin Aygün (Physics, Dokuz Eylül University, İzmir, Turkey)email: duygu.barut@deu.edu.trThis study contains the structural characterization of four 2-Hydroxyethyl substituted N-heterocyclic carbene (NHC) iodide derivatives. Heterocyclic compounds are very important both industrially and biologically. These compounds are found in the vast majority of new drugs synthesized in the pharmaceutical industry. They are also used as ligands for the synthesis metal-N-heterocyclic carbene (NHC) complexes. In here, we report the molecular and crystal characterization of the NHC precursors. X-ray structural studies were performed with Rigaku-Oxford Xcalibur diffractometer. Data collections and reductions along with absorption corrections were performed using CrysAlisPro software package [1]. Structure solutions and refinements were performed using SHELXT and SHELXL, respectively, embedded in the Olex2 [2-4]. In the crystal structures, molecules are bonded to iodide anions through the O–H···I hydrogen bonds. Additionally, there are weak C–H···O interactions, which contribute to the stability of the crystal structures. One of the molecules is unsubstituted, and the others have methyl-substituents at the -ortho, -meta and -para positions on the benzene rings. We will also present the optimized geometries and the comparison of the frontier molecular orbital energy levels.
 
 
References:

[1]CrysAlisPro Software System, Version 1.171.38.43, Rigaku Corporation, Oxford, UK, 2015.

[2] G. M. Sheldrick, Acta Crystallogr. A71, 3, 2015.

[3] G. M. Sheldrick, Acta Crystallogr. C71, 3, 2015.

[4] O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard, H. Puschmann, J Appl. Cryst. 42, 339, 2009.

Keywords: N-heterocyclic carbenes, iodide, crystal structure, DFT