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Crystal Engineering to Avoid Pairing Dipolar Moments: The Case of 5-Nitrouracil, a Highly Polarizable Molecule

Authors: Silva, MR; Silva, PSP

Ref.: Crystals 13(1), 145 (2023)

Abstract: 5-nitrouracil is a polarizable molecule with a permanent electric dipole moment. Its molecular properties caught the attention of physicists working on nonlinear optics or optoelectronics, but the translation of the molecular assets to the crystalline solid has not been straightforward. This review compares all the known crystal structures incorporating the neutral or ionic 5-nitrouracil, or the two species concomitantly, discussing the effect of the packing in the optimization of the crystalline optical properties. Two new centrosymmetric 5-nitrouracilate salts are also reported for the first time, showing extensive hydrogen bonding between anions and cations. This review also gathers data from nonlinear optical measurements of non-centrosymmetric crystals and thermal stabilities of known polymorphs, showing that a neutral 5-nitrouracil molecule in acentric crystalline environment allows efficient blue-light generation.

DOI: 10.3390/cryst13010145