In this work, four molecules, two naphthalene derivatives and two acenaphthene derivatives, were studied via DFT for their ability to act as a quantum bit (qubit) for transferring information for NMR quantum computational information (QIP). NMR calculations indicate that all four molecules are suitable as qubits. Additionally, AIM, NBO, and EDA analyses provided insights into the presence and nature of intramolecular interactions between key atoms relevant to NMR-QIP. The results suggest that these PP or PSe interactions correspond to pnictogen bonds (PnB) in three compounds and to the chalcogen bond in the other compound, with most of their interaction energy originating from orbital interactions. To investigate the role of PnB in NMR parameters, the PP interaction was modified to either increase or decrease its interaction energy. AIM and EDA analyses, combined with NMR calculations, reveal that as the interaction strengthens the NMR parameters become more suitable for NMR-QIP. Additionally, the results confirm that orbital interactions remain the primary contributor to the interaction energy. In summary, the findings of this study highlight the relationship between intramolecular pnictogen interactions and NMR parameters in four compounds, with potential applications in quantum information processing.

Center for Basic and Applied Research University Hradec Kralove Hradec Kralove 500 03 Czech Republic

Chemistry Department Institute of Natural Sciences Lavras Federal University Lavras MG 37200 900 Brazil

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