Roberto A. Boto

  • Citations Per Year
Learn More
Interactions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the(More)
The ten year old Houk–List model for rationalising the origin of stereoselectivity in the organocatalysed intermolecular aldol addition is revisited, using a variety of computational techniques that have been introduced or improved since the original study. Even for such a relatively small system, the role of dispersion interactions is shown to be crucial,(More)
An exhaustive exploration of the potential energy surfaces of ferrocene, ruthenocene and osmocene dimers has been performed. Our computations involving dispersion show that only four different isomers are present in each metallocene dimer. The collective action of small interaction energies of dispersive nature leads to a dissociation energy of 7.5 kcal(More)
The Non-Covalent Interaction (NCI) index is a new topological tool that has recently been added to the theoretical chemist’s arsenal. NCI fills a gap that existed within topological methods for the visualization of non-covalent interactions. Based on the electron density and its derivatives, it is able to reveal both attractive and repulsive interactions in(More)
  • 1