PMID- 20223073
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20100617
LR  - 20100312
IS  - 1943-3530 (Electronic)
IS  - 0003-7028 (Linking)
VI  - 64
IP  - 3
DP  - 2010 Mar
TI  - Molecular structure and hydrogen bonding of 2-aminoethanol, 1-amino-2-propanol, 
      3-amino-1-propanol, and binary mixtures with water studied by Fourier transform 
      near-infrared spectroscopy and density functional theory calculations.
PG  - 351-8
LID - 10.1366/000370210790918445 [doi]
AB  - The effect of temperature and water content on the molecular structure and 
      hydrogen bonding of 2-aminoethanol (2AE), 1-amino-2-propanol (2AP), and 
      3-amino-1-propanol (3AP) has been examined by Fourier transform near-infrared 
      (FT-NIR) spectroscopy. The experimental spectra were analyzed using the 
      two-dimensional (2D) correlation approach and chemometrics methods. 
      Interpretation of the spectra was guided by density functional theory (DFT) 
      calculations. The novelty of the present work relates to the interpretation of 
      the spectra of aminoalcohols in the liquid phase and their mixtures with water 
      based on dimeric structures. The molecules of 2AE and 2AP form stable cyclic 
      dimers through the intermolecular O-H...N hydrogen bonds (HBs), whereas the 
      intramolecular HBs are absent. In contrast, the molecules of 3AP create two kinds 
      of dimers. The first dimer has two intermolecular O-H...N HBs and two 
      intramolecular N-H...O HBs, while the second dimer has the opposite. In the 
      liquid phase the cyclic dimers interact with each other and form higher 
      associates through the intermolecular N-H...O HBs. The temperature rise weakens 
      these interactions but the structure of the dimers remains intact. The majority 
      of the molecules of water act as double proton donors to oxygens linking 
      different molecules of aminoalcohol. This cooperative hydrogen bonding is 
      stronger than that in bulk water. A small amount of one-bonded water occurs in 
      the mixtures, and the population of this species increases with the temperature 
      rise. At higher water content small clusters of water are formed. On the basis of 
      the present results one can conclude that addition of water does not lead to 
      noticeable variations in the structure of liquid aminoalcohols. More significant 
      changes are induced by the temperature variations.
FAU - Haufa, Krzysztof Zdzislaw
AU  - Haufa KZ
AD  - Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, 
      Poland.
FAU - Czarnecki, Miroslaw Antoni
AU  - Czarnecki MA
LA  - eng
PT  - Journal Article
PL  - United States
TA  - Appl Spectrosc
JT  - Applied spectroscopy
JID - 0372406
EDAT- 2010/03/13 06:00
MHDA- 2010/03/13 06:01
CRDT- 2010/03/13 06:00
PHST- 2010/03/13 06:00 [entrez]
PHST- 2010/03/13 06:00 [pubmed]
PHST- 2010/03/13 06:01 [medline]
AID - 10.1366/000370210790918445 [doi]
PST - ppublish
SO  - Appl Spectrosc. 2010 Mar;64(3):351-8. doi: 10.1366/000370210790918445.