Electrostatic potential maps are very useful three

Another useful aspect of NBO method is that it VX809 gives information about interactions in both filled and virtual orbital spaces that could enhance the analysis of intra and intermolecular interactions. The hyperconjugation may be given as stabilizing effect that arises from an overlap between an occupied orbital with another neighboring electron deficient orbital when these orbitals are properly orientation. This non-covalent bonding–antibonding interaction can be quantitatively described in terms of the NBO analysis, which is expressed by means of the second-order perturbation interaction energy (E(2)) [67], [68], [69] and [70].