Probing structural dynamics of artificial molecular machinery using microwave spectroscopy

With the introduction of broadband microwave spectroscopy into the portfolio of experimental techniques for molecular nanotechnology research, structure determination of artificial molecular motors in the gas phase is now at reach using microwave rotational spectra and quantum chemistry calculations in tandem. From the experimental perspective, microwave spectroscopy can resolve different compounds without prior separation of its components. That ability makes it unique among other spectroscopies. Different isomers have different moments of inertia, ultimately resulting in distinct rotational spectra, which can be resolved. From the computational perspective, quantum chemistry methods are employed to determine the pattern of each isomer in the spectra, where each component can be identified unambiguously, and even quantified in a mixture solely on the basis of its unique three-dimensional structure. This kind of relationship between spectrum and three-dimensional structure is unique to microwave spectroscopy. A rotational strategy is thus highly compatible with theoretical modelling approaches, a prime advantage to efficiently benchmark new computational methods and navigate the complex structure-function relations in molecular science. With the support of state-of-the-art high-performance computing resources, our frontier project in microwave spectroscopy of artificial molecular motors will have all the right ingredients for a most successful execution.

Status: Running

Starting date: 1/Sep/2023

End date: 31/Aug/2024

Financing: 11.391,00 Euros

Financing entity: FCT

Project ID: 2022.15813.CPCA

Person*month: 0

Group person*month: 0