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April 24, 2026The Journal of Physical Chemistry AOpen Access

Explicit Hydration of the Beryllium Trifluoride Anion with One to Three Water Molecules: BeF 3 – (H 2 O) n =1–3

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Authors

KAKayleigh R. AutryGTGregory S. Tschumper

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Overview

Investigation of hydration patterns in beryllium trifluoride anions, revealing structural intricacies and bonding dynamics.

Key Points

  • This research aims to explore the microhydration of the beryllium trifluoride anion with up to three water molecules to understand bonding interactions and energy configurations.
  • Performed geometry optimizations and vibrational frequency calculations using various computational methods including DFT and ab initio techniques.
  • Identified minima of BeF3–(H2O)n complexes with n=1 to 3 and analyzed their energy and bonding configurations.
  • Measured changes in OH stretch frequencies based on hydration configurations.
  • Discovered multiple new minima configurations, with significant energy differences compared to previously known structures.
  • Determined dissociation energies for varying hydration states, showing an increasing trend with more water molecules.
  • Noted significant shifts in OH stretching frequencies related to hydrogen bonding patterns, particularly in complexes with water-water interactions and DIHBs.

Cite This Study

Autry et al. (2026) studied this question.

synapsesocial.com/papers/69eb08ef553a5433e34b3949https://doi.org/10.1021/acs.jpca.6c01068
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