Vysotsky, Yu. B. published the artcileQuantum Chemical Semiempirical Approach to the Structural and Thermodynamic Characteristics of Fluoroalkanols at the Air/Water Interface, Recommanded Product: 3,3,3-Trifluoropropan-1-ol, the publication is Journal of Physical Chemistry B (2005), 109(1), 454-462, database is CAplus and MEDLINE.
In the framework of quantum chem. PM3 approximation, the geometrical structure and thermodn. functions characteristics of the formation of monomers (n = 1-14, 34), dimers (n = 1-14, 34), and trimers and tetramers (n = 1-8) of fluoroalkanols with the composition CnF2n+1CH2CH2OH are calculated It is shown that, in contrast to the fatty alcs., which have a flat zigzag structure, the fluoroalkanol monomers are helical with an average backbone torsion angle equal to 162°. For the min.-energy structure of dimers, the self-organization of the mols. in a dimer was observed; that leads to an opposite alternation of the torsion angles corresponding to the matching atoms in the two mols. that form the dimer. This results in the fact that the most stable conformation of the dimer is the double helix. The lead (39.5 Å) and diameter (7.3 Å) of the double helix are determined from the calculations of C34F69CH2CH2OH dimers. Enthalpy, entropy, and Gibbs energy of the clusterization are shown to be linearly dependent on the length of the fluorinated chain. From the anal. of these thermodn. quantities, it is concluded that dimerization of fluoroalkanols at the air/water interface takes place if the hydrocarbon link number exceeds 6, whereas for ordinary alcs. this characteristic number is 11. These calculated values agree with exptl. data. The additive scheme for the evaluation of the clusterization free energies for arbitrary clusters is developed and applied to obtain the estimate of the Gibbs clusterization energy for infinitely large clusters.
Journal of Physical Chemistry B published new progress about 2240-88-2. 2240-88-2 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Aliphatic hydrocarbon chain,Alcohol, name is 3,3,3-Trifluoropropan-1-ol, and the molecular formula is C11H8O3, Recommanded Product: 3,3,3-Trifluoropropan-1-ol.
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