Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its Application

Elongation (ELG) method-based property optimization (POPT) is an effective approach for designing large systems from one terminal to the other. An alternating multi-directional ELG method is introduced to enable alternating POPT for complex systems with multiple growth directions, improving efficiency. (Hyper)polarizabilities of donor-acceptor-substituted polydiacetylenes (PDAs) aligned along the (Formula presented.) -axis are optimized by alternating POPT, where donor- and acceptor-substituted diacetylene monomers are alternately selected and attached to two PDA terminals. Alternating POPT's capability in designing systems with expected properties, efficiency, and accuracy has been validated. For (Formula presented.) types of donor and acceptor groups, the existing simultaneous ELG-based POPT requires calculating (Formula presented.) combinations, as monomers are simultaneously attached in both elongation directions. In contrast, the alternating ELG-based POPT only requires (Formula presented.) combinations, halving the number of basis functions involved in calculations and significantly enhancing efficiency.