NMR magnetic shielding in halogen bonding and cooperative effects in (BrF) n (n=1-5) clusters

S. P. BLATTER; A. F. MALDONADO; G. A. AUCAR

Munich

Congreso; World Association of Theoretical and Computational Chemists (WATOC) 2017; 2017

WATOC

In this work we stusy the NMR nuclear magnetic shielding in linear molecules containing halogen atoms XY (X, Y=F, Br, Cl, I), as well as the magnitud of relativistic effects in such a property. We also analyze dimer molecules with the same linear molecules in order to find a relationship among the strengh of halogen bonding and the NMR parameter. As a particular case, wa study deeper the cooperative effects on the magnetic shielding constant in cyclic clusters (BrF) n (n=1 -5) molecular systems.We performed nonrelativistic calculations making the speed of light (c) tend to infinity in order to obtain such a values with the same scheme of calculations and assess the relativistic effects. We analyzed the magnetic shielding of the halogen in monomers, and dimers in order to analyze the effect of halogen bonding. The next step was the calculations of the magnetic shielding in (BrF) n clusters taken from early study [1] and the search of cooperative effects on one nucleus due the rest of halogen atom of the clusters.