Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50005695" target="_blank" >RIV/62690094:18450/17:50005695 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.6b12728" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.6b12728</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.6b12728" target="_blank" >10.1021/acs.jpca.6b12728</a>
Alternative languages
Result language
angličtina
Original language name
Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles
Original language description
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, BDFNO2 was the best candidate for NMR quantum computations (NMR-QC) among the studied series.
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
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of physical chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
121
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
4486-4495
UT code for WoS article
000403732100011
EID of the result in the Scopus database
2-s2.0-85021654088