On hydrogen bonding in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) – variable temperature neutron single crystal and DFT study
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L'ubomír Smrčok
Geometry of hydrogen bonds in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) was accurately determined by single crystal TOF neutron diffraction at 30 K, 100 K and 170 K. The structure of TRIS can be formally described as a structure formed by layers of molecules stacked along the b-axis. Within layers the molecules are coupled by O—H … O'/N hydrogen bonds, while the adjacent layers are linked by weaker N—H … O bonds. Weak intramolecular C—H … O contacts stabilize the molecule. Refined anisotropic displacement parameters are analyzed using the TLS approach at each temperature. Frequencies of translational and librational modes are compared to those obtained by solid state calculations. Molecular DFT calculations with simulated crystal environment were used to reveal the influence of hydrogen bonds on molecule's geometry. The shape the molecule has in crystal is not optimal under the absence of external forces and in the structure is maintained at the expense of ∼33 kcal/mol. Comparison of molecular and solid state DFT frequency calculations predicts red shifts of O—H stretching frequencies due to formation of hydrogen bonds.
© Oldenbourg Wissenschaftsverlag
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Artikel in diesem Heft
- Color groups associated with square and hexagonal lattices
- Crystal structure and twinning of HfPdGe
- New monodiphosphate Li9Cr3(P2O7)3(PO4)2: X-ray crystal structure and vibrational spectroscopy
- Spatial chemistry of the aluminium—platinum compounds: a quantum chemical approach
- Prevalance of intermolecular Bi … S interactions in bismuth dithiocarbamate compounds: Bi(S2CNR2)3
- Crystal-structure determination of the fluorescent bisazomethine pigment C36H26N4O4 from X-ray powder data
- Refinement strategies for fullerene structures: use of local, non-crystallographical point group symmetry
- Large-quantity single crystal synthesis of TPA-ZSM-5 using KOH as a mineralizer
- On hydrogen bonding in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) – variable temperature neutron single crystal and DFT study
- What is a crystal? – follow-up
