Double Lump-Hole Interaction between Halogen Atoms

DUARTE, DARIO J. R.; PERUCHENA, N. M.; ALKORTA, IBON

Santiago de Chile

Congreso; 10th Congress of the World Association of Theoretical and Computational Chemist; 2014

WATOC-World Association of Theoretical and Computational Chemist

Recently a new type of Lewis Acid?Base Interactions has been reported in the framework of pnicogen bond (H2XP···NXH2, for X= H, CH3, NH2, OH, F, and Cl)[1]. In these interactions it was observed that both H2XP and NXH2 are electron-pair donors and acceptors via lp(P)→σ*N?X and lp(N)→σ*P?X charge-transfer interactions. In this work, we study the halogen bond A?X···X?A (with X= Cl, Br, I and A= ?H, ?F). The geometries of all the monomers and complexes were fully optimized using the Moller?Plesset second-order perturbation theory with the aug-cc-pVTZ basis set. For iodine atoms, an effective core potential (ECP) was used. The intermolecular distribution of both the electronic charge density and that the function L(r)= -¼Ñ2 (r)  has been studied within the framework of the atoms in molecules (AIM) theory with the AIMAll program. References [1] J. E. Del Bene, I. Alkorta, G. Sanchez-Sanz, J. Elguero, J. Phys. Chem. A 115 (2011) 13724