Monte Carlo simulations of liquid tetrahydrofuran including pseudorotation@fa@f

Chandrasekhar, Jayaraman ; Jorgensen, William L. (1982) Monte Carlo simulations of liquid tetrahydrofuran including pseudorotation@fa@f Journal of Chemical Physics, 77 (10). pp. 5073-5079. ISSN 1674-0068

Full text not available from this repository.

Official URL:

Related URL:


Monte Carlo statistical mechanics simulations have been carried out for liquid tetrahydrofuran (THF) with and without pseudorotation at 1 atm and 25° C. The intermolecular potential functions consisted of Lennard-Jones and Coulomb terms in the TIPS format reported previously for ethers. Pseudorotation of the ring was described using the generalized coordinates defined by Cremer and Pople, viz., the puckering amplitude and the phase angle of the ring. The corresponding intramolecular potential function was derived from molecular mechanics (MM2) calculations. Compared to the gas phase, the rings tend to be more flat and the population of the C2 twist geometry is slightly higher in liquid THF. However, pseudorotation has negligible effect on the calculated intermolecular structure and thermodynamic properties. The computed density, heat of vaporization, and heat capacity are in good agreement with experiment. The results are also compared with those from previous simulations of acyclic ethers. The present study provides the foundation for investigations of the solvating ability of THF.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:7195
Deposited On:25 Oct 2010 12:18
Last Modified:05 Feb 2011 09:51

Repository Staff Only: item control page