JEDRSKA KVADRUPOLNA
RESONANCA 17O
Osnovno
stanje jedra 17O ima spin 5/2 in je zato šestkrat degenerirano.
Sklopitev električnega kvadrupolnega momenta jedra z lokalnim nehomogenim
električnim poljem delno odpravi degeneracijo. Dobimo tri dvakrat
degenerirane energijske nivoje. V primeru, ko je gradient električnega
polja osno simetričen in je asimetrijski parameter h enak nič, so
lastna stanja kvadrupolnega hamiltoniana
|±m>, pri čemer je m magnetno kvantno število, kvantizacijska os
pa ima smer osi gradienta električnega polja. Energijske nivoje
označimo kot »5/2«, »3/2« in »1/2«. Enake oznake energijskih nivojev
obdržimo tudi, ko h ≠ 0. Frekvence prehoda med energijskimi nivoji
imenujemo kvadrupolne resonančne frekvence. Označimo jih kot n5/2-1/2 > n5/2-3/2 ł n3/2-1/2.
Naravna
koncentracija izotopa 17O je 0.037%, zato pogosto merimo kvadrupolne
resonančne frekvence, ki so večinoma nižje od 5 MHz, z visoko občutljivimi metodami dvojne
resonance 1H-17O.
V
primeru, ko je razdalja med jedrom kisika in najbližjim jedrom vodika majhna,
opazimo dipolno strukturo kvadrupolnih resonančnih črt 17O,
iz katere lahko določimo razdaljo med jedroma, orientacijo veznice O-H v
lastnem sistemu gradienta električnega polja in znak kvadrupolne
sklopitvene konstante.
Kratka
teorija jedrske kvadrupolne resonance:
J.
Seliger, Nuclear quadrupole resonance: theory, Poglavje v knjigi »Encyclopedia
of Spectroscopy and Spectrometry«, Ed. J. C. Lindon, G. E. Tranter and J. L.
Holmes, Academic Press, San Diego etc., 2000, p. 1672-1680
Objavljena
dela:
1.
R. Blinc, J. Seliger, R. Osredkar, T. Prelesnik, Double resonance study of the 17O
quadrupole coupling in paraelectric and
ferroelectric KH2PO4, Chem. Phys.
Letters 23, 486-488 (1973)
2.
R. Blinc, J. Seliger, R. Osredkar,M. Mali, 17O quadrupole resonance
study of the
ferroelectric phase transition in KH2PO4,
Phys. Letters 47A, 131-132 (1974)
3.
J. Seliger, V. Žagar, R. Blinc, 17O NQR study of the ferroelectric
phase transition
in PbHPO4, Phys. Letters A 93,
149-151 (1983)
4.
J. Seliger, V. Žagar, R. Blinc, Oxygen-17 NQR study of the phase transition in
the
squaric acid, J. Magn. Reson. 58,
359-369 (1984)
5.
J. Seliger, V. Žagar, R. Blinc, 17O NQR study of the
pseudo-one-dimensional
ferroelectric phase transition in CsH2PO4,
J. Chem. Phys. 81, 3247-3249 (1984)
6.
J. Seliger, V. Žagar, R. Blinc, A. Novak, 17O and 39K
quadrupole resonance study
of the ferroelastic phase transition in KH3(SeO3)2,
J. Chem. Phys. 84, 5857-5861
(1986)
7.
J. Seliger, V. Žagar, R. Blinc, A. Novak, S. Rodin, 17O and 14N
quadrupole
coupling and the mechanism of the
ferroelectric transition in diglycine nitrate,
Ferroelectrics Letters 6, 93-102
(1986)
8.
S. V. Rodin, J. Seliger, R. Blinc, V. Žagar, JKR 14N i 17O
v kristalle diglicinnitrata,
Fizika Tverdogo Tela, 29, 1871-1873 (1987)
9.
J. Seliger, V. Žagar, R. Blinc, V. H. Schmidt, 17O NQR study of the
antiferroelectric
phase transition in TlH2PO4,
J. Chem. Phys. 88, 3260-3262 (1988)
10.
J. Seliger, V. Žagar, R. Blinc, 1H-17O nuclear quadrupole
double resonance study
of hydrogen bonds in (CH3COO)2KH
and (CH3COO)2NaH, Chem. Phys. Letters
164, 405-408 (1989)
11.
J. Seliger, V. Žagar, R. Blinc, P. K. Kadaba, D. Fiat, 1H-17O
nuclear quadrupole
double resonance in DL-proline, Z.
Naturforsch. 45a, 733-735 (1990)
12.
J. Seliger, V. Žagar, R. Blinc, V. H. Schmidt, 85Rb, 87Rb,
and 17O nuclear-
quadrupole resonance study of Rb(H1-xDx)2PO4,
Phys. Rev. B 42, 3881-3886
(1990)
13.
J. Seliger, V. Žagar, R. Blinc, E. Hadjoudis, F. Milia, 1H-14N
and 1H-17O nuclear
quadrupole resonance in thermochromic
N-5-chlorosalicylideneaniline,
Chem. Phys. 142, 237-244 (1990)
14.
D. Abramič, J. Seliger, V. Žagar, R. Blinc, Nuclear quadrupole double
resonance
in AHSO4 (A=K, Rb, Cs, Tl, NH4),
J. Phys.: Condens. Matter 5, 3373-3380 (1993)
15. J. Seliger, V. Žagar, R. Blinc ,17O
NQR study of glass order in
Rb0.5(NH4)0.5H2PO4,
Phys. Rev. B 52, 12519-12521 (1995)
16. J. Seliger, V. Žagar, 1H-17O
nuclear-quadrupole double-resonance study of
random fields in K0.5(NH4)0.5H2PO4,
J. Phys.: Condensed Matter 8, 1521-1525
(1996)
17. J. Seliger,
17O nuclear quadrupole coupling in C-O-H…O=C hydrogen bonds
Chem. Phys. 231, 81-86 (1998)
18. J.
Seliger, V. Žagar, 17O NQR study of proton disorder in solid benzoic
acid,
4-hydroxybenzoic acid and 4-nitrobenzoic
acid, Chem. Phys. 234, 223-230
(1998)
19. M.
Torkar, V. Žagar, J. Seliger, 1H-17O nuclear-quadrupole
double-
resonance study of hydrogen disorder in
2-nitrobenzoic acid, J. Magn. Reson.,
144, 13-19 (2000)
20. J. Seliger, A. Zidanšek, V. Žagar, R. Blinc, F. Milia,
17O and 23Na nuclear
quadrupole double
resonance of sodium formate and sodium acetate, Appl.
Magn. Reson. 26, 427
(2004)
21. J. Seliger, V. Žagar, R. Blinc, F. Milia, Temperature dependence of 17O and
14N NQR frequencies in commercial TNT, Applied Magnetic Resonance 29,
541-548 (2005)
22. J. Seliger, V. Žagar, Sensitivity
of nuclear-quadrupole double-resonance
detection of half-integer spin nuclei, J. Magn. Reson. 194,
175-181 (2008)
doi: 10.1016/j.jmr.2008.06.021
23. J. Seliger, V. Žagar, 1H-17O
nuclear quadrupole double resonance in
phenylphosphinic acid and phenylphosphonic acid. 17O
quadrupole coupling in
P = O and P-O-H bonds, Magn. Reson. Chem. 46, 969-973 (2008)
doi: 10.1002/mrc.2296
24.
J. Seliger, V. Žagar, Measurement of dipolar
structure of 17O nuclear
quadrupole
resonance lines by three-frequency irradiation, J. Magn.
Reson.
203,
220-225 (2010) doi:10.1016/j.jmr.2009.12.022
25. J. Latosińska, M. Latosińska, M. Tomczak, J. Seliger, V. Žagar,
Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of
antibacterial, antifungal, antiaging and antituberculosis drugs) studied by 35Cl
NQR, 1H-17O and 1H-14N NQDR and DFT/QTAIM, J. Mol. Model.
doi: 10.1007/s00894-010-0876-4
26. J. Seliger,
J. Plavec, P. Šket, V. Žagar, R. Blinc, 17O
NQR and 13C NMR
study of
hydrogen-bonded organic ferroelectric croconic acid, Phys. Status
Solidi B 248, 2091-2096 (2011), doi: 10.1002/pssb.201046649
27. J. Seliger, Nuclear quadrupole resonance study of hydrogen bonded
solid
materials, Acta Chim. Slov. 58, 471-477 (2011)
28. J. Seliger, V. Žagar, Phonon
driven proton transfer in 3,5-pyridine
dicarboxylic acid studied by 2H, 14N and 17O
NQR, J. Phys. Chem. A 115,
11652-11654 (2011) DOI: 10.1021/jp206897v
29. J. N. Latosińska, M.
Latosińska, M. A. Tomczak, J. Seliger, V. Žagar,
J. K. Maurin, Conformations and intermolecular interactions pattern in
solid
chloroxylenol and triclosan (API of anti-infective agents and drugs). A 35Cl
NQR, 1H-17O NQDR, X-ray and DFT/QTAIM study, Magn. Reson. Chem.
50,
89 – 105 (2012) DOI: 10.1002/mrc.2799.
30. J. Seliger, V. Žagar, Unusual electron charge density in carboxylic acid.
17O quadrupole coupling in cis-cyclobutane-1,2-dicarboxylic acid,
J. Phys. Chem. A 116, 7139-7146 (2012) DOI: 10.1021/jp301802v
31.
J. Seliger, V. Žagar,
Hydrogen Bonds in Cocrystals and Salts of 2-Amino-4,6-
Dimethylpyrimidine
and Carboxylic Acids Studied by NQR, J. Phys. Chem. B
117, 6946-6956 (2013) DOI: 10.1021/jp403617e
32.
J. Stare, A. Gradišek, J. Seliger
Nuclear quadrupole resonance supported by
periodic quantum
calculations: a sensitive tool for precise structural
characterization
of short hydrogen bonds, Phys. Chem. Chem. Phys., 22,
27681-27689 (2020) DOI:
10.1039/d0cp04710d