Co‐Kristallisation – Ein Verfahren zur Produktgestaltung energetischer Materialien

Solid-State NMR and X-ray Analysis of Structural Transformations in O−H···N Heterosynthons Formed by Hydrogen-Bond-Mediated Molecular Recognition

“…Figure 1a) are clearly attributed to different magnetic environments of the carbons in each molecule that is packed in the unit cell. This was further confirmed with DFT 13 C chemical shift computations using the crystal structure as-obtained from the literature (cf. Figure 3).…”

“…Figure 2) 31 comprises four resorcinols where each molecule has two different neighbors that are linked via different hydrogen bonds. Thus, in comparison to solution 13 C NMR, additional signals observed in the corresponding solid-state 13 C CPMAS NMR spectrum of resorcinol (cf. Figure 1a) are clearly attributed to different magnetic environments of the carbons in each molecule that is packed in the unit cell.…”

“…Structure of Resorcinol. Figure 1 displays the recorded 13 C CPMAS NMR spectra of both resorcinol and trans-1,2-bis(4pyridyl)ethylene (the spectral assignment is given in Table 1). While the 13 C solution NMR spectrum of resorcinol (cf.…”

“…Figure 1 displays the recorded 13 C CPMAS NMR spectra of both resorcinol and trans-1,2-bis(4pyridyl)ethylene (the spectral assignment is given in Table 1). While the 13 C solution NMR spectrum of resorcinol (cf. Supporting Information) exhibits four resonances reflecting its molecular structure, the solid-state 13 C CPMAS NMR spectrum (Figure 1a) of resorcinol displays six different carbon signals.…”

“…While the 13 C solution NMR spectrum of resorcinol (cf. Supporting Information) exhibits four resonances reflecting its molecular structure, the solid-state 13 C CPMAS NMR spectrum (Figure 1a) of resorcinol displays six different carbon signals. The latter is readily explained by the crystal structure of resorcinol 31 containing more than one molecule of resorcinol in the corresponding unit cell, which is frequently found for molecular crystals.…”