Quantum Topological Atomic Properties of 44K molecules

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Chemical Informatics

Background:

• The Quantum Theory of Atoms in Molecules (QTAIM) provides a framework for defining atomic properties based on electron density.
• Understanding atomic properties is crucial for predicting molecular behavior, reactivity, and interactions.
• Existing datasets may lack comprehensive topological atomic properties derived from robust quantum chemical calculations.

Purpose of the Study:

• To generate and present a novel dataset of quantum topological properties for a large set of atoms.
• To utilize the Quantum Theory of Atoms in Molecules (QTAIM) for calculating atomic properties.
• To provide data that can advance chemical informatics, machine learning in chemistry, and computational molecular design.

Main Methods:

• Selection of 44,000 random molecules from the GDB-9 dataset.
• Generation of wave function files using Density Functional Theory (DFT) with B3LYP/6-31G functional and basis set.
• Calculation of atomic properties, including basin energy, electronic population, dipole, and quadrupole moments, using QTAIM.

Main Results:

• A comprehensive dataset of quantum topological atomic properties for 44,000 atoms was successfully generated.
• Key atomic properties such as energy, electronic population, dipole, and quadrupole moments were systematically calculated.
• The data provides detailed insights into the electronic structure and topological features of atoms within molecules.

Conclusions:

• The presented dataset offers valuable atomic properties derived from QTAIM, enhancing the understanding of chemical structure and reactivity.
• This resource can significantly facilitate advancements in chemical informatics, machine learning applications in chemistry, and computational molecular design.
• The data enables the development of improved force fields for molecular dynamics simulations and accurate prediction of reactive sites.