Molecular orbital theories of bonding in organic molecules

Bonding in Organic Molecules. Atomic-orbital Models

I n previous chapters, we have shown how you can use ball-and-stick models to predict the general arrangements in space of organic molecules. The sticks correspond to chemical bonds, which we represent in structural formulas as lines, or in Lewis struc'tures as pairs of dots denoting shared pairs of electrons. Remembering that electrons and nuclei are charged particles, and that it is electrica...

Analysis of Bonding between Conjugated Organic Molecules and Noble Metal Surfaces Using Orbital Overlap Populations

The electronic structure of metal-organic interfaces is of paramount importance for the properties of organic electronic and single-molecule devices. Here, we use so-called orbital overlap populations derived from slab-type band-structure calculations to analyze the covalent contribution to the bonding between an adsorbate layer and a metal. Using two prototypical molecules, the strong acceptor...

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(-) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(-) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stab...

Molecular orbital methods in organic chemistry

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective Previously appeared as Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective