On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives (original) (raw)

This work investigates the electron density characteristics of substituted hydropyrimidine derivatives, focusing on their transferability as descriptors in the context of drug design and molecular property prediction. The study utilizes Quantum Theory of Atoms in Molecules and Crystals (QTAIMC) to analyze electron density obtained from both X-ray diffraction data and density functional theory calculations, assessing how conformational changes impact electronic properties and their applicability as predictive tools across different derivatives.