An X-ray and computational study of liquid pentylammonium nitrate

Abstract

In this article we report the study of liquid pentylammonium nitrate with Wide Angle X-ray scattering and AIMD simulations. Static and dynamical features were characterized by comparing the experimental X-ray pattern with ab initio molecular dynamics simulation trajectories. From the analysis, we were able to focus our attention on the nature and time duration of the hydrogen bond network established between cation and anion. Such H-bond interactions occur around 2.8Å, last about 1.55ps and lead to the loss of degeneracy of the asymmetric stretching normal mode of the anion, with a splitting of about 84cm−1.