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• W2608086110 endingPage "4495" @default.
• W2608086110 startingPage "4486" @default.
• W2608086110 abstract "Quantum computing is the field of science that uses quantum-mechanical phenomena, such as superposition and entanglement, to perform operations on data. The fundamental information unit used in quantum computing is the quantum bit or qubit. It is well-known that quantum computers could theoretically be able to solve problems much more quickly than any classical computers. Currently, the first and still the most successful implementations of quantum information processing (QIP) have been based on nuclear spins in liquids. However, molecules that enable many qubits NMR QIP implementations should meet some conditions: have large chemical shifts and be appropriately dispersed for qubit addressability, appreciable spin–spin coupling between any pair of spins, and a long relaxation time. In this line, benzyldene-2,3-dihydro-1H-[1,3]diphosphole (BDF) derivatives have been theoretically tested for maximizing large chemical shifts, spin–spin coupling, and minimizing the hyperfine coupling constant. Thus, the structures were optimized at the B3LYP/6-311G(d,p) level and showed a significant similarity with the experimental geometrical parameters. The NMR spectroscopic parameters (δ and J) were calculated with six different DFT functionals. The τ-HCTH/6-31G(2d) level is in better agreement with the experimental data of 31P and 13C chemical shifts, while PCM-B3LYP/cc-pVDZ level shows a decrease on deviation between calculated and experimental values for P–P and P–C SSCC. The surface response technique was employed to rationalize how the hyperfine constant varies with the chemical shifts and coupling constants values. From our findings, BDF-NO2 was the best candidate for NMR quantum computations (NMR-QC) among the studied series." @default.
• W2608086110 created "2017-05-05" @default.
• W2608086110 creator A5004074361 @default.
• W2608086110 creator A5021383557 @default.
• W2608086110 creator A5068714065 @default.
• W2608086110 date "2017-05-04" @default.
• W2608086110 modified "2023-09-26" @default.
• W2608086110 title "Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles" @default.
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• W2608086110 doi "https://doi.org/10.1021/acs.jpca.6b12728" @default.
• W2608086110 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28441482" @default.
• W2608086110 hasPublicationYear "2017" @default.
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