On the structure of cetylpyridinium perchlorate: A combined XRD, NMR, IR and DFT study

5,8-Quinolinedione Attached to Quinone Derivatives: XRD Diffraction, Fourier Transform Infrared Spectra and Computational Analysis

“…The same correlation was observed for crystal structures described in the literature [21,31,32]. Comparing the diffractogram shows that The XRD patterns of all compounds reveal sharp diffraction peaks, indicating the presence of a well-crystallized fraction [29]. According to the literature, the width of the peak is related to the crystallite's size [30].…”

“…Figure 2 presents the XRD pattern for the tested compounds, 1-4, in a 2θ angle range from 5° to 40°. The XRD patterns of all compounds reveal sharp diffraction peaks, indicating the presence of a well-crystallized fraction [29]. According to the literature, the width of the peak is related to the crystallite's size [30].…”

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

“…[5][6][7][8] Atomistic simulation as a complementary tool to experimental observations has become a popular and powerful instrument in modern chemical research. [9][10][11][12][13][14] Besides validating experimental observations, computational techniques are currently able to provide detailed descriptions of processes of interest at atomic level, and even predicting properties of unexplored species and guiding experimental investigation. [15][16][17][18][19][20] Due to the large size of individual component and the complex composition of the solvent (at least one type of cation and one type of anion), the simulation cell of ionic solvents is often much larger than water boxes in order to eliminate finite-size artifacts.…”

Multistimuli-responsive multicolor solid-state luminescence tuned by NH-dependent switchable hydrogen bonds

“…It is also noted that 1a , heated 1a , reverted 1a , p-1a , and heated p-1a all show two absorption band maxima at about 1115 and 1057 cm −1 , 19,62 respectively, which are attributable to the Cl–O stretching vibrations of ClO 4 − and the Cl–O bond nonequivalence induced by NH bpmtzH ⋯OClO 3 − hydrogen bonds. Only one Cl–O stretching vibration absorption occurs at 1101 cm −1 for ground 1a , 19,47,63 which is due to the Cl–O bond equivalence caused by the breaking of NH bpmtzH ⋯OClO 3 − hydrogen bonds, implying that luminescence mechanochromism originates from the breaking of NH bpmtzH ⋯OClO 3 − hydrogen bonds. Moreover, luminescence vapochromism and mechanochromism are related to NH dppa ⋯O solvent and NH bpmtzH ⋯OClO 3 − hydrogen bonds, respectively, which are also supported by changes in the shape and wavenumber of the N–H bending vibration absorptions ( δ N–H , 1530–1600 cm −1 ) 64–66 and the wavenumber and strength of the N–H stretching vibration absorptions ( υ N–H , 3105–3280 cm −1 ) 67–69 of 1a (Fig.…”