Sararik, Kritsana; Spohr, Eckhard:

Statistical mechanical simulations on properties of liquid pyridine

In: Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature, Jg. 199 (1995) ; Nr. 1, S. 73-82
ISSN: 0301-0104
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
Abstract:
An intermolecular potential describing the interaction between pyridine molecules was constructed using the test-particle
model (T-model). The computed T-model potential was used in the investigation of the equilibrium structures and binding
energies of pyridine dimers. It was found that a herringbone structure is the most stable dimer in the gas phase. The results
of the statistical mechanical simulations revealed that this dimer structure may not be present in an appreciable amount in the
liquid phase. The molecular dynamics (MD) simulations confirmed that the molecular motions of pyridine in the liquid
phase are rather anisotropic, as can be seen from the computed rotational diffusion constants. This finding is in good
agreement with the experimental investigation on reorientational motions of pyridine reported by Kintzinger and Lehn.