The stuff left behind sticks to the surface of beads that have a negative atomic charge until the bed of beads becomes clogged.
We're taking advantage of atomic charges and using a stronger atomic "magnet;" we're swapping what we don't want for what's more acceptable.
Atomic charge descriptors can reflect molecular chemical reactivity (or intermolecular interactions) (3), (7), (9).
Previous studies suggest that the molecular polarizability (7), the dipole moment (8), the energies of the frontier molecular orbital (5), (7-10), Mulliken atomic charges and atomic polar tensor (APT) charges (7-10) are important descriptors in correlations with parameters Q and e.
in the range of 8th atom, the atomic charge is strongly negative, which the chemical shift caused this properties.
in the range of 5th 8th, 11th and 12th atoms, the atomic charge is strongly negative, which the chemical shift caused this properties.
ADMET Predictor's new partial atomic charge
calculations provide over 50 new descriptors that serve two purposes.
The spring constants and atomic charge
distributions used in these so-called molecular mechanics methods  are calibrated in small molecule systems to reproduce the known structures and infrared spectra in the gas phase and observed thermodynamic properties in the condensed phase.
He begins with the atomic properties of one-electron and two-electron atoms, then explains the atomic properties and periodic trends of atoms with more than two electrons, homonuclear diatomic molecules, gaseous alkali metal haloids with ionic bonds, other heteronuclear diatomic molecules with polar covalent bonds, the Lewis cubical atom model, molecular orbital calculations on heteronuclear diatomic molecules (as well as hybridization and estimation of net atomic charges
from calculated electron densities), homonuclear diatomic species of certain second-period elements, structure and bonding (including in simple compounds of the Group 14 elements and those in other Groups), and electron deficient molecules.
At Merck Frosst, a new method (called AM1BCC) for quickly generating atomic charges
for pharmaceutical compounds was developed for use with such calculations; generating atomic charges
had previously been a bottleneck in the process.
, bond properties, and molecular energies.
Tolbert continued: "Large, local atomic charges
, such as in molecules with formal charge, can dominate electrostatic similarity.