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Isotope and Spin Effects Induced by Compression of Paramagnetic Molecules

The zero-point energies (ZPEs) of paramagnetic molecules, free and compressed in a C59N paramagnetic cage, were computed. The excess of energy acquired by molecules under compression depended on the deuterium and tritium isotopes which ranged from 6–8 kcal/mol for H2+ to 1.0–1.5 kcal/mol for HO• and HO2. The differences in the ZPEs of compressed isotopic molecules resulted in large deuterium and tritium isotope effects which differed for singlet and triplet spin states. The hyperfine coupling (HFC) constants for protons and 17O nuclei decreased under compression, confirming the leakage of the unpaired π-electron from the central oxygen atom of guest molecules into the system of π-electrons of the cage, and its distribution over 60 atoms of the C59N. The latter seems to be the reason why the nitrogen-14 HFCs for C59N remain almost unchanged upon encapsulation of guest molecules. The singlet-triplet splitting is shown to depend on the Coulomb interaction, which controls the sign of the exchange potential. The importance of compression effects on the functioning of enzymes as molecular compressing devices is discussed.