Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ACS Omega

ISSN

2470-1343

e-ISSN

2470-1343

Svazek periodika

10

Číslo periodika v rámci svazku

38

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

44201-44209

Kód UT WoS článku

001572341800001

EID výsledku v databázi Scopus

2-s2.0-105017398671