QUANTUM-MECHANICAL CALCULATIONS I. THE MODERN HUCKEL CALCULATION

摘要

Theoretical calculations of electron contingents in conjugated molecules are described. Computer programs developed at these Laboratories to perform the calculations are discussed, and as a pilot series, the mathematical, chemical and physical foundations are developed for the electronic analysis of the pyridine-2aldoxime methiodide (2-PAM) analogs. Relationships to physical properties, experimental data, and pharmacological activity are introduced. The calculated indexes for 2-PAM are also introduced.