Publications by authors named "Mike Pauls"
By coupling a photochemical and a thermal step, a single chiral catalyst can establish a photostationary state in which the enantiopure form of a chiral compound is favored over its racemate. Following this strategy, 3-substituted 4,7-diaza-1-isoindolones were successfully deracemized (74-98% yield, 86-99% ) employing 2.5 mol % of a photocatalyst.
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- The study introduces a photoswitchable quadruple hydrogen-bonding motif that can switch between two distinct bonding configurations (DADA and AADD), allowing for significant changes in molecular interactions.
- This molecular system involves a diarylethene compound that changes its structure upon exposure to light, leading to a dramatic decrease in its ability to form dimers by over 1000 times.
- The findings suggest that this innovative bonding motif can be utilized to control self-assembly and polymerization processes in materials science using light as a trigger.
To more straightforwardly provide local chemical-bonding reasoning in crystalline matter, we introduce a new approach to generate a real-space analogue of periodic electronic structures using "exact" top-down frozen-density embedding calculations. Based on the obtained real-space electronic structure, we then construct localized molecular orbitals and evidence that our technique compares favorably against the commonly used Wannier method, both in terms of numerical efficiency and details of chemical bonding. The new method has been implemented into the LOBSTER software package and designed as a black-box approach, digesting any periodic electronic structure from the currently supported codes, i.
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