We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates.
- Authors
Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołęga, Anna
- Abstract
Two hydrogen-bonded, well defined compounds were synthesized from tris(2,6-diisopropyl)phenoxysilanethiol (TDST) and triethylamine (TDST–TEA) or pyridine (TDST–py). The crystalline compounds were characterized in the solid state by variable-temperature X-ray diffraction measurements and ATR FT–IR spectroscopy. The toluene solutions of TDST–TEA and TDST–py were studied by NMR spectroscopy. The total hydrogen-bond energies and FT–IR spectra were calculated with the use of BLYP-D/TZP and B3LYP/6-31G(d,p)/GD3BJ methods. Thermochemical parameters and potential energy scans were calculated at the B3LYP/6-31G(d,p)/GD3BJ level. All results point to the higher energy of bonding in TDST–TEA both in the solid state and in solution. At the same time the potential energy scan reveals a very broad double-well hydrogen bond in TDST–py, indicating good stabilization of the system for a wide range of D-H· · ·A distances.
- Subjects
PYRIDINIUM compounds; CRYSTAL structure; HYDROGEN bonding
- Publication
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2016, Vol 72, Issue 5, p763
- ISSN
2052-5192
- Publication type
Article
- DOI
10.1107/S2052520616011562