Structural Properties and Halogen Bonds of Cyanuric Chloride under High Pressure

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.

Lowering the symmetry group of carbon tetrachloride by high pressure

“…If the crystal orientation was not special, the cell position was adjusted to maximize the contrast of the modes between different polarization geometries. In order to quantify the effect of anvil factors on the results of our experiments, we performed high‐pressure polarized Raman experiments on cyanuric chloride; the results of high‐pressure synchrotron X‐ray diffraction and Raman spectroscopy revealed that there was no obvious phase transition up to 30 GPa 25. In this experiment, as shown in Fig.…”

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

“…The nature of XB has been widely discussed and is still an active subject of theoretical [ 2 , 4 , 17 , 18 , 19 , 20 ] and experimental chemistry research [ 21 , 22 ]. Most of these works aim to quantify the driving forces of association in the systems studied through different decomposition schemes of the interaction energy.…”

p-Aminobenzoic acid polymorphs under high pressures

“…High pressure has been successfully used to investigate the hydrogen-bonded polymorphic systems, as the application of pressure can provide precise tuning of intermolecular distances. [12][13][14][15] Therefore, hydrogen-bonded polymorphs under high pressures have recently been the subject of extensive research and exhibited rich phenomena. [16][17][18][19][20][21] The orthorhombic and monoclinic polymorphs of L-cysteine are differently affected under identical compression/decompression conditions, implying the kinetic control of pressure-induced phase transitions in crystalline amino acids.…”