Stefano Piotto

Thiophene ring-enhancing electron delocalization imparts unique properties to azoic chromophore tools. The novel TA-OH dye contains a push–pull π-electron system, including a thiophene-azo scaffold with a hydroxyl group at the ortho position to the azo bridge. The hydroxyl group is expected to lock the azo bridge in its trans conformation, concurring with the photostability and fastness of the dye. The single crystal analysis identified the molecule’s primary conjugation plane, and the theoretical analysis provided electronic pattern insights. The absorption behavior and the trans-to-cis conversion were examined from both experimental and theoretical perspectives. The effect of solvent polarity and the role of pH on the photophysical properties were explored. The solvent polarity strongly affects the absorbance spectrum of TA-OH, therefore potentially making NLO active. Additionally, TA-OH exhibited pH responsiveness akin to classic dichromatic pH indicators, with a noticeable color shift from red to blue observed as pH transitioned from neutral to alkaline. Absorbance titration experiments, along with experimental/theoretical determination of pKa, defined the pH sensing ability.

The accuracy of quantum mechanics (QM) simulations depends heavily on the quality of initial input files. Despite the popularity of QM simulation packages, achieving precise results still heavily relies on the user's proficiency in preparing the QM simulation systems. In this work, we present an easy‐to‐use tool called GUIDE, a YASARA plugin to assist researchers in quantum chemistry workflow automation using ORCA and MOPAC simulation packages. GUIDE lets users compute complex QM calculation workflows via an automated graphical window system. It allows for a more integrated and streamlined research process, as researchers can easily access all the necessary tools within one software without switching between multiple programs. This tool can save time and increase efficiency in computational chemistry methods. GUIDE is written in Python and is freely available for download at https://github.com/YAMACS-SML/GUIDE . The plugin is released under a GPL‐3.0 license and is supported on Windows and Linux.