Molecular Spaces Quantum Quantitative Structure-Properties Relations (QQSPR): A Quantum Mechanical Comprehensive Theoretical Framework

Quantum QSPR can be described as a set of procedures, which can be obtained from molecular space structure, where quantum (multi)molecular polyhedra (QMP) can be defined. The collective vectors, which can be described characteristic of a given QMP and their condensed scalar values, can be used in turn to construct Hermitian QQSPR operators, which can be further employed to obtain expectation values of complex molecular properties. The linear QQSPR fundamental equation constructed from this quantum mechanical idea is able to fundament, not only an algorithm capable to obtain estimates of unknown molecular properties from the knowledge of quantum mechanical density functions, but also from the empirical, classical numerical description of molecular sets.