PMID- 30673241
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20190225
LR  - 20190225
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 123
IP  - 7
DP  - 2019 Feb 21
TI  - Exploring Through-Space Spin-Spin Couplings for Quantum Information Processing: 
      Facing the Challenge of Coherence Time and Control Quantum States.
PG  - 1372-1379
LID - 10.1021/acs.jpca.8b09425 [doi]
AB  - Nuclear magnetic resonance (NMR) is a powerful tool for studying quantum 
      information processing (QIP). Recently quantum technologies have been proposed to 
      overcome the challenges in large-scale NMR QIP. Furthermore, computational 
      chemistry can promote its improvement. Nuclear spins-(1)/(2) are natural qubits 
      and have been used in most NMR quantum computation experiments. However, 
      molecules that enable many qubits NMR QIP implementations should meet some 
      requirements regarding their spectroscopic properties. Exceptionally large 
      through-space (TS) P-P spin-spin coupling constants (SSCC or J) observed in 
      1,8-diphosphanaphthalenes (PPN) and in naphtho[1,8- cd]-1,2-dithiole 
      phenylphosphines (NTP) were proposed and investigated to provide more accurate 
      control within large-scale NMR QIP. Spectroscopic properties of PPN and NTP 
      derivatives were explored by theoretical strategies using locally dense basis 
      sets (LDBS). (31)P chemical shifts (delta) calculated at the B3LYP/aug-cc-pVTZ-J 
      level and TS P-P SSCCs at the PBE1PBE/pcJ-2 (LDBS-1) level are very close to the 
      experimental data for the PPN molecule. Differently, for the NTP dimer, 
      PBE1PBE/pcJ-2 (LDBS-2) predicts more accurate (31)P delta, whereas PBE1PBE/Def2-TZVP 
      (LDBS-1) forecasts more accurate TS P-P SSCCs. From our results, PPN(o)-F, 
      PPN(o)-ethyl, and PPN(o)-NH(2) were the best candidates for NMR QIP, in which the 
      large TS SSCCS could face the need of long-time quantum gates implementations. 
      Therefore, it could overcome natural limitations concerning the development of 
      large-scale NMR.
FAU - Lino, Jessica Boreli Dos Reis
AU  - Lino JBDR
AUID- ORCID: 0000-0002-2141-3440
AD  - Chemistry Department , Federal University of Lavras , 37200-000 Lavras , MG 
      Brazil.
FAU - Ramalho, Teodorico Castro
AU  - Ramalho TC
AUID- ORCID: 0000-0002-7324-1353
AD  - Chemistry Department , Federal University of Lavras , 37200-000 Lavras , MG 
      Brazil.
AD  - Center for Basic and Applied Research, Faculty of Informatics and Management , 
      University Hradec Kralove , 50003 Hradec Kralove , Czech Republic.
LA  - eng
PT  - Journal Article
DEP - 20190206
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2019/01/24 06:00
MHDA- 2019/01/24 06:01
CRDT- 2019/01/24 06:00
PHST- 2019/01/24 06:00 [pubmed]
PHST- 2019/01/24 06:01 [medline]
PHST- 2019/01/24 06:00 [entrez]
AID - 10.1021/acs.jpca.8b09425 [doi]
PST - ppublish
SO  - J Phys Chem A. 2019 Feb 21;123(7):1372-1379. doi: 10.1021/acs.jpca.8b09425. Epub 
      2019 Feb 6.