Can Magnetic Dipole Transition Moment Be Engineered? Uceda, Rafael G. Moreno Cruz, Carlos Míguez Lago, Sandra Álvarez de Cienfuegos, Luis Longhi, Giovanna Pelta Mochcovsky, David Alejandro Novoa, Pavel Mota Ávila, Antonio José Cuerva Carvajal, Juan Manuel Miguel Álvarez, Delia Chirality Circular Dichroism Clustering Method The development of chiral compounds with enhanced chiroptical properties is an important challenge to improve device applications. To that end, an optimization of the electric and magnetic dipole transition moments of the molecule is necessary. Nevertheless, the relationship between chemical structure and such quantum mechanical properties is not always clear. That is the case of magnetic dipole transition moment (m) for which no general trends for its optimization have been suggested. In this work we propose a general rationalization for improving the magnitude of m in different families of chiral compounds. Performing a clustering analysis of hundreds of transitions, we have been able to identify a single group in which |m| value is maximized along the helix axis. More interestingly, we have found an accurate linear relationship (up to R2=0.994) between the maximum value of this parameter and the area of the inner cavity of the helix, thus resembling classical behavior of solenoids. This research provides a tool for the rationalized synthesis of compounds with improved chiroptical responses. 2024-12-02T11:26:41Z 2024-12-02T11:26:41Z 2023-12-05 journal article R. G. Uceda, C. M. Cruz, S. Míguez-Lago, L. Á. de Cienfuegos, G. Longhi, D. A. Pelta, P. Novoa, A. J. Mota, J. M. Cuerva, D. Miguel, Angew. Chem. Int. Ed. 2024, 63, e202316696. https://doi.org/10.1002/anie.202316696 https://hdl.handle.net/10481/97588 10.1002/anie.202316696 eng http://creativecommons.org/licenses/by-nc/4.0/ open access Atribución-NoComercial 4.0 Internacional Wiley