The Solvation of Bromide Anion in Acetonitrile: A Structural Study Based on the Combination of Theoretical Calculations and X-ray Absorption Spectroscopy

Regla Ayala (1) , Jose M. Martinez (1) , Rafael R. Pappalardo (1) , Adela Muñoz-Paez (2) , Enrique Sanchez Marcos (3)

1 Quimica Fisica
2 Quimica Inorganica e Instituto de Ciencia de Materiales-CSIC
3 Quimica Fisica

This work studies the solvation of bromide in acetonitrile by combining quantum mechanics, computer simulations and XANES spectroscopy. Three different sets of interaction potentials were tested, one of them derived from literature and the other two are simple modifications of the previous one to include specificities of the bromide-acetonitrile interactions. Results for microsolvation of bromide were obtained by quantum mechanical optimization and classical minimization of small clusters [Br(ACN)n_{]− (n=9,20). Analysis of MD simulations have provided structural, dynamic and energetic aspects of the solvation phenomenon. The theoretical computation of Br K-edge XANES spectrum in solution using the structural information obtained from the different simulations has allowed the comparison among the three different potentials, as well as the examination of the main structural and dynamic factors determining the shape of the experimental spectrum.}

Mots clés: Physical Sciences

Regla Ayala, Jose M. Martinez, Rafael R. Pappalardo, Adela Muñoz-Paez, Enrique Sanchez Marcos. The Solvation of Bromide Anion in Acetonitrile: A Structural Study Based on the Combination of Theoretical Calculations and X-ray Absorption Spectroscopy. Molecular Simulation, 2007, 32 (12-13), pp.1035-1043. ⟨10.1080/08927020601089064⟩. ⟨hal-00515008⟩