Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Value of NMR Parameters and DFT Calculations for Quantum Information Processing Utilizing Phosphorus Heterocycles

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of physical chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

121

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

4486-4495

Kód UT WoS článku

000403732100011

EID výsledku v databázi Scopus

2-s2.0-85021654088