使用图形神经网络学习有机分子中选定的原子类型的多维电子负性

Molecular Orbital Energy Diagrams

Whether a bond is nonpolar or polar covalent is determined by a property of the bonding atoms called electronegativity. 

VSEPR Theory for Determination of Electron Pair Geometries

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:

Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...