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 2.8 Å, last about 1.55 ps and lead to the loss of degeneracy of the asymmetric stretching normal mode of the anion, with a splitting of about 84 cm−1

An X-ray and computational study of liquid pentylammonium nitrate / Gontrani, Lorenzo; Leonelli, Francesca; Campetella, Marco. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 687:(2017), pp. 38-43. [10.1016/j.cplett.2017.08.068]

An X-ray and computational study of liquid pentylammonium nitrate

GONTRANI, Lorenzo
Primo
Writing – Original Draft Preparation
;
LEONELLI, Francesca;CAMPETELLA, MARCO
2017

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 2.8 Å, last about 1.55 ps and lead to the loss of degeneracy of the asymmetric stretching normal mode of the anion, with a splitting of about 84 cm−1
2017
ionic liquids; nitrate; pentylammonium; vibrations; X-ray; physics and astronomy (all); physical and theoretical chemistry
01 Pubblicazione su rivista::01a Articolo in rivista
An X-ray and computational study of liquid pentylammonium nitrate / Gontrani, Lorenzo; Leonelli, Francesca; Campetella, Marco. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 687:(2017), pp. 38-43. [10.1016/j.cplett.2017.08.068]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1011714
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