Structural properties and halogen bonds of cyanuric chloride under high pressure

J Phys Chem B. 2011 Apr 28;115(16):4639-44. doi: 10.1021/jp200966n. Epub 2011 Mar 31.

Abstract

The effects of high pressure on cyanuric chloride (C(3)N(3)Cl(3)), a remarkable crystal structure dominated by halogen bonds, have been studied by synchrotron X-ray diffraction and Raman spectroscopy in a diamond anvil cell. The results of high pressure experiments revealed that there was no obvious phase transition up to 30 GPa, indicating that halogen bonding is an effective noncovalent interaction to stabilize the crystal structure. Moreover, cyanuric chloride exhibited a high compressibility and a strong anisotropic compression, which can be explained by the layered crystal packing. Ab initio calculations were also performed to account for the high pressure Raman spectra and the high pressure behavior of halogen bonding.