Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F25%3A50022679" target="_blank" >RIV/62690094:18450/25:50022679 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acsomega.5c05640" target="_blank" >https://pubs.acs.org/doi/10.1021/acsomega.5c05640</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsomega.5c05640" target="_blank" >10.1021/acsomega.5c05640</a>
Alternative languages
Result language
angličtina
Original language name
Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Omega
ISSN
2470-1343
e-ISSN
2470-1343
Volume of the periodical
10
Issue of the periodical within the volume
38
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
44201-44209
UT code for WoS article
001572341800001
EID of the result in the Scopus database
2-s2.0-105017398671