Intramolecular Pnictogen Bonds as Key Determinants for NMR Quantum Computation Parameters

Area of Science:

• Computational Chemistry
• Quantum Information Science
• Materials Science

Background:

• Quantum computing leverages quantum bits (qubits) for complex calculations.
• Nuclear Magnetic Resonance (NMR) is a promising technique for quantum information processing (QIP).
• Understanding molecular interactions is crucial for designing effective qubits.

Purpose of the Study:

• To investigate the potential of naphthalene and acenaphthene derivatives as qubits for NMR-QIP.
• To analyze intramolecular interactions and their influence on NMR parameters.
• To explore the role of pnictogen bonds (PnB) in enhancing qubit performance.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Atoms in Molecules (AIM), Natural Bond Orbital (NBO), and Energy Decomposition Analysis (EDA) were utilized.
• NMR calculations were performed to assess qubit suitability.

Main Results:

• All four studied molecules demonstrated suitability as qubits for NMR-QIP.
• Intramolecular pnictogen bonds (PnB) and chalcogen bonds were identified.
• Strengthening PnB significantly improved NMR parameters, enhancing qubit performance.
• Orbital interactions were confirmed as the primary source of interaction energy.

Conclusions:

• The studied molecules are viable candidates for NMR-QIP applications.
• Intramolecular pnictogen interactions play a key role in tuning NMR parameters for quantum computing.
• Further research into PnB can guide the development of advanced quantum information processing materials.