The hydrogen-bond dynamics of lithium nitrate trihydrate has been studied by a combined approach based on ab initio molecular dynamics simulations and wavelet analysis. The simultaneous bifurcated interaction between one hydrogen atom of water molecules and two oxygen atoms of nitrate ions is the pivotal feature of the crystal structure: this bifurcated interaction has deep effects on the O-H stretching region of the vibrational spectrum. The structural, dynamic, spectroscopic, and electronic properties of the bifurcated hydrogen bond have been investigated computationally, elucidating at the molecular level the differences with weak and strong hydrogen bonds present in the crystal. These studies corroborate the very recent IR experiments performed on the lithium nitrate trihydrate crystal, offering new perspectives to interpreting the vibrational spectra. In fact, this approach allows obtaining two-dimensional plots, which summarize the essential features of both the hydrogen-bond network and IR spectra, resulting in a peculiar "signature" of the bifurcated interaction. © 2012 American Chemical Society.

Bifurcated hydrogen bond in lithium nitrate trihydrate probed by ab initio molecular dynamics / Muniz Miranda, Francesco; Pagliai, Marco; Cardini, G.; Righini, R.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 116:9(2012), pp. 2147-2153. [10.1021/jp2120115]

Bifurcated hydrogen bond in lithium nitrate trihydrate probed by ab initio molecular dynamics

Muniz Miranda Francesco;
2012-01-01

Abstract

The hydrogen-bond dynamics of lithium nitrate trihydrate has been studied by a combined approach based on ab initio molecular dynamics simulations and wavelet analysis. The simultaneous bifurcated interaction between one hydrogen atom of water molecules and two oxygen atoms of nitrate ions is the pivotal feature of the crystal structure: this bifurcated interaction has deep effects on the O-H stretching region of the vibrational spectrum. The structural, dynamic, spectroscopic, and electronic properties of the bifurcated hydrogen bond have been investigated computationally, elucidating at the molecular level the differences with weak and strong hydrogen bonds present in the crystal. These studies corroborate the very recent IR experiments performed on the lithium nitrate trihydrate crystal, offering new perspectives to interpreting the vibrational spectra. In fact, this approach allows obtaining two-dimensional plots, which summarize the essential features of both the hydrogen-bond network and IR spectra, resulting in a peculiar "signature" of the bifurcated interaction. © 2012 American Chemical Society.
116
9
2147
2153
Bifurcated hydrogen bond in lithium nitrate trihydrate probed by ab initio molecular dynamics / Muniz Miranda, Francesco; Pagliai, Marco; Cardini, G.; Righini, R.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 116:9(2012), pp. 2147-2153. [10.1021/jp2120115]
Muniz Miranda, Francesco; Pagliai, Marco; Cardini, G.; Righini, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1258626
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