A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Quantum Chemistry

Background:

• Advancements in computing power and theoretical methods facilitate high-throughput computational investigations.
• Studying molecular substitutions is crucial for understanding chemical properties and reactivity.
• Existing computational methods can be resource-intensive and prone to human error.

Purpose of the Study:

• To develop a simple, automated computational protocol for studying molecular substitutions.
• To minimize human error and effort in computational investigations.
• To optimize computational cost by leveraging existing calculations.

Main Methods:

• Development of a user-friendly, lightweight, automated computational protocol.
• Application of the protocol to three test cases involving chromophores undergoing intramolecular proton transfer.
• Demonstration on studies of 12, 169, and over 700 molecular derivatives.

Main Results:

• The protocol successfully screened molecular derivatives, demonstrating its efficiency and scalability.
• Local execution on a standard laptop is feasible for smaller studies.
• The protocol enables investigation of trends in ground- and excited-state reactivity for large derivative sets.

Conclusions:

• The developed automated protocol provides an efficient and straightforward method for screening molecular derivatives.
• It significantly reduces human error and computational cost.
• The protocol is a valuable tool for identifying candidate molecules for specific applications.