Structural and electrostatic properties of atoms and functional groups using AIM theory: Saturated organics with one electronegative atom

Atoms in molecules (AIM) theory is used to determine the properties of functional groups within 73 saturated linear and branched molecules with at most one electronegative atom. The group properties found rigorously in AIM theory and computed in this study are energy, volume, exposed surface area, extent of electron density, charge, dipole moment and polarizability of the group. Properties of atoms and groups within small molecules are presented. Averaged values for group definitions subdivided by their first-bonded neighbors are also presented. Small variability in properties is seen for hydrogen, fluorine, oxygen, nitrogen and larger groups containing the latter three atoms. Greater variability exists within the database of alkyl group values, and the range of these quantities is discussed. Exposed surface area calculations using AIM theory are explained and related to van der Waals (vdW) radii methods.