From gas phase to condensed phases: The mutable behavior of the Br2-water interaction

Bernal-Uruchurtu, Margarita I.; Hernández‐Lamoneda, Ramón

doi:10.1016/b978-0-12-817586-6.00007-4

Intra- And Intermolecular Interactions Between Non-Covalently Bonded Species 2021

DOI: 10.1016/b978-0-12-817586-6.00007-4

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From gas phase to condensed phases: The mutable behavior of the Br2-water interaction

Margarita I. Bernal-Uruchurtu

Ramón Hernández‐Lamoneda

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2022

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Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

Ochoa-Resendiz

Gamboa-Suárez

Hernández‐Lamoneda

2022

The Journal of Chemical Physics

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We present a detailed theoretical characterization of the structure and interactions in dichlorine clathrate hydrate cages. In the case of the dodecahedral cage there is clear evidence of the presence of halogen bonding whereas in the tetrakaidecahedral the expected signatures are there but in a weaker form. Comparison is made with the available structural data from X-ray experiments, where the rotational motion of the dichlorine has been taken into account through Monte Carlo simulations illustrating delocalization effects associated with sampling multiple minima, specifically for the larger cage. Finally, the intermolecular potentials have been calculated with local correlation methods and energy decomposition analysis has been applied to shed light on the nature of the interactions.

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Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

Ochoa-Resendiz

Gamboa-Suárez

Hernández‐Lamoneda

2022

The Journal of Chemical Physics

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show abstract

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From gas phase to condensed phases: The mutable behavior of the Br2-water interaction

Cited by 1 publication

References 62 publications

Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

Halogen bonding and rotational disorder in chlorine clathrate hydrate cages

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