Liquid Structure of 1-Propanol by Molecular Dynamics Simulations and X-Ray Scattering

The Molecular Conformations and Intermolecular Correlations in Positional Isomers 1- and 2- Propanols in Liquid State Through Neutron Diffraction

“…The Monte-Carlo (MC) simulations based on optimized intermolecular potential functions for liquid alcohols including 1-and 2-propanols were carried out long time back (Jorgensen, 1986) and this showed more or less similar chain molecular association for all the members. The molecular dynamics (MD) simulation of 1-propanol in liquid state has also been reported (Akiyama et al, 2004) and the results are comparable with diffraction results. The ab initio calculations of connectivity effects on the clusters of 1-propanol and other alkanol compounds are also available (Sum & Sandler, 2000).…”

“…The O-O distance parameter (2.99Å) is somewhat larger compared to that for 2-propanol. Further it is also larger compared to those for x-ray data analysis (Takamuku et al, 2002) and MD work (Akiyama et al, 2004). This larger O-O distance would be probably due to the elongated conformation of 1-propanol molecule and the planar nature of the hexameric rings which might cause stretching on the Table 4.…”

Molecular conformation and structural correlations of liquid D-1-propanol through neutron diffraction

“…The data do not show any significant pre-peak at scattering vector 0.71Å −1 unlike 2-propanol data [3]. The X-ray data [5,6], however, show a small pre-peak at this scattering vector though the earlier data [4] did not do so. …”

“…To our knowledge, there has been no other report on the neutron diffraction technique used for the extraction of molecular structure of D-1-propanol in liquid state. The molecular dynamics (MD) simulation for the molecular parameters of 1-propanol in liquid state has also been reported recently [6] and the results compare favourably with the X-ray diffraction results. The neutron diffraction data analysis, however, yields more detailed information on molecular conformation with accurate location of hydrogen positions.…”

“…The differences in the conformation and structural correlations would be interesting. The X-ray scattering study to extract the structural parameters of liquid 1-propanol are available in the literature [4][5][6]. The X-ray data however have limitation of not locating hydrogen sites accurately.…”