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Journal articles on the topic 'Quadrupole Coupling Constant'

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Published: 3 June 2025

Last updated: 31 July 2025

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1

Pietraß, Tanja, Paul K. Burkert, and Hans H. Karsch. "7Li-Solid-State-NMR of [Li(N,N,N',N'-Tetramethylethylenediamine)] CLO4 and [Li (N,N,N', N'-Tetramethylethylenediamine)2] Al(CH3)4." Zeitschrift für Naturforschung A 47, no. 1-2 (1992): 117–19. http://dx.doi.org/10.1515/zna-1992-1-220.

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Abstract The temperature dependent 7Li-solid-state-NMR spectra of the two compounds [Li(N,N,N',N'- tetramethylethylenediamine)]ClO4 and [Li(N,N,N\N tetramethylethylenediamine)2]Al(CH3)4 are presented. Both compounds were investigated in the temperature range 160 K ≦ T ≦ 360 K. Above room temperature, the spectra for the tetramethylaluminate show the typical line shape for a first-order quadrupolar-disturbed central transition with an axially symmetric asymmetry parameter and a slightly positive temperature dependence of the quadrupole coupling constant. The mean temperature coefficient ά = + 9

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2

Brownlee, RTC, BP Shehan, and AG Wedd. "Applications of 95Mo N.M.R. Spectroscopy. XVIII. Relaxation Times, Quadrupole Coupling Constants and Partial Field Gradients in [Mo(CO)5L] Complexes." Australian Journal of Chemistry 41, no. 9 (1988): 1457. http://dx.doi.org/10.1071/ch9881457.

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A study of ,95Mo spin-lattice relaxation times (T1) and linewidths of [Mo(CO)5L] complexes, where L = PPh3, AsPh3, SbPh3, pyridine and Cl-, has shown that the relaxation times are due entirely to the quadrupolar mechanism, with no scalar coupling contribution to linewidth where molybdenum is bonded to a quadrupolar nucleus. Based on the literature value of the quadrupole coupling constant obtained by n.q.r . for the PPh3 complex (1.972 MHz), the quadrupole coupling constants of the arsine and stibine complexes are determined to be 3.36 and 3.75 MHz respectively. These values, and that of the p

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3

Sham, Simon, and Gang Wu. "Zinc-67 NMR study of tetrahedral and octahedral zinc sites with symmetrical oxygen, nitrogen, and sulfur ligands." Canadian Journal of Chemistry 77, no. 11 (1999): 1782–87. http://dx.doi.org/10.1139/v99-154.

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We report a 67Zn nuclear magnetic resonance (NMR) study of compounds containing zinc ions coordinated by oxygen, nitrogen, and sulfur ligands. New information concerning 67Zn nuclear quadrupole coupling constants (NQCC) and chemical shift was obtained from magic-angle spinning (MAS) spectra of solid compounds containing both natural abundance and enriched 67Zn isotopes. Rapid ligand exchange processes of [Zn(thiourea)4]2+ in aqueous solutions were also observed.Key words: 67Zn NMR, nuclear quadrupolar coupling constant, ligand exchange.

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4

Lucken, E. A. C. "A Theoretical Study of the Vibrational Dependence of the Nuclear Quadrupole Coupling Constants of some Diatomic Molecules." Zeitschrift für Naturforschung A 49, no. 1-2 (1994): 133–36. http://dx.doi.org/10.1515/zna-1994-1-221.

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Abstract The nuclear quadrupole coupling constant was calculated as a function of inter nuclear distance for nine quadrupolar nuclei in eight diatomic molecules by the STO 321G method. From the value of the field-gradient and its first and second derivatives the vibrational dependence of the coupling constants were calculated and shown to com pare satisfactorily with experiment. The behaviour of the field-gradient as a function of inter nuclear distance can in most cases be rationalized in terms of the field-gradient that will arise for the infinitely separated atoms.

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5

Santhanam, V., and J. Sobhanadri. "Nuclear Quadrupole Coupling Constant and Conformational Studies." Zeitschrift für Naturforschung A 41, no. 1-2 (1986): 166–68. http://dx.doi.org/10.1515/zna-1986-1-224.

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A molecular conformation study on three 3-monosubstituted derivatives of propene has beencarried out by evaluating the EFG at the site of the halogen nucleus using a semi-empiricalLCAO-MO-SCF method. Calculations are performed on several conformers at INDO andCNDO level, using “sp” and “spd” valence basis sets, with Slater type orbitals as the basisfunctions. The results obtained for various conformers indicate that the nuclear quadrupolecoupling constant is practically independent of the orientation of the CH2X group (X = Cl, Brand I) (Figure 1). The mean value of e2 Qqzz/h (averaged over all

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6

Christillin, P., та G. Dillon. "On the γNΔ quadrupole coupling constant(s)". Journal of Physics G: Nuclear and Particle Physics 16, № 6 (1990): 805–11. http://dx.doi.org/10.1088/0954-3899/16/6/005.

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7

Hadki, Hamza El, Kenneth J. Koziol, Oum Keltoum Kabbaj, Najia Komiha, Isabelle Kleiner, and Ha Vinh Lam Nguyen. "The Microwave Rotational Electric Resonance (RER) Spectrum of Benzothiazole." Molecules 28, no. 8 (2023): 3419. http://dx.doi.org/10.3390/molecules28083419.

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The microwave spectra of benzothiazole were measured in the frequency range 2–26.5 GHz using a pulsed molecular jet Fourier transform microwave spectrometer. Hyperfine splittings arising from the quadrupole coupling of the 14N nucleus were fully resolved and analyzed simultaneously with the rotational frequencies. In total, 194 and 92 hyperfine components of the main species and the 34S isotopologue, respectively, were measured and fitted to measurement accuracy using a semi-rigid rotor model supplemented by a Hamiltonian accounting for the 14N nuclear quadrupole coupling effect. Highly accura

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8

Bittner, Eric R., José Matos, Kurt W. Hillig, and Robert L. Kuczkowski. "Hyperfine Structure in the Microwave Spectrum of Trifluorophosphine Oxide and Sulfide." Zeitschrift für Naturforschung A 42, no. 12 (1987): 1415–17. http://dx.doi.org/10.1515/zna-1987-1210.

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The microwave spectra of 17OPF3 and 33SPF3 were investigated by Fourier transform microwave spectroscopy and the 17O and 33S quadrupole coupling constants were determined. The 17O coupling constant is compared with several others from related phosphine oxides to characterize the π-bonding in these systems.

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9

Davis, J., D. Tinet, J. J. Fripiat, J. M. Amarilla, B. Casal, and E. Ruiz-Hitzky. "51V and 93Nb high resolution NMR study of NbVO5." Journal of Materials Research 6, no. 2 (1991): 393–400. http://dx.doi.org/10.1557/jmr.1991.0393.

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NbVO5 is characterized by 51V and 93Nb NMR resonance frequencies strongly upfield shifted when compared to those in model compounds V2O5 and LiNbO3. The chemical shift anisotropy dominates the 51V observed spectrum in a magnetic field of 11.7 T. The asymmetry parameter ηc is 0.2 and the quadrupole coupling constant is relatively small (1 MHz). The quadrupolar Hamiltonian overwhelmingly dominates the 93Nb spectrum (ηQ = 0.9) and the quadrupole coupling constant is huge (16.5 MHz). In agreement with the structure obtained from the x-ray powder diagram the isotropic chemical shift of 51V suggests

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10

Blasberg, Tilo, and Dieter Suter. "Determination of the Sign of Nuclear Quadrupole Interaction by Laser-Radiofrequency Double-Resonance Determination of the Sign of Nuclear Quadrupole Interaction by Laser-Radiofrequency Double-Resonance." Zeitschrift für Naturforschung A 49, no. 1-2 (1994): 14–18. http://dx.doi.org/10.1515/zna-1994-1-205.

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Abstract We describe a new type of laser-radiofrequency double-resonance experiment, which allows to determine not only the absolute value but also the sign of nuclear quadrupole coupling constants. This determination of the sign, which is essential for the comparison with calculated EFG tensors, is not possible with purely magnetic experiments. The m ethod has a high resolution and, because of the optical detection, also a high sensitivity. As an example, the quadrupole coupling constant for Pr3+ :YAlO3 was measured at 4.38 K and was found to be negative.

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11

Geller, J. M., J. H. Wosnick, I. S. Butler, D. FR Gilson, F. G. Morin, and F. Bélanger-Gariépy. "X-ray diffraction, Raman spectroscopic, and solid-state NMR studies of the group 14 metal-(tetracarbonyl)cobalt complexes Ph3MCo(CO)4 (M = Si, Sn, Pb)." Canadian Journal of Chemistry 80, no. 7 (2002): 813–20. http://dx.doi.org/10.1139/v02-110.

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Single-crystal X-ray diffraction studies illustrate that the three title compounds are isomorphous, belonging to the triclinic space group P[Formula: see text], with slightly distorted trigonal bipyramidal geometry about cobalt. The solid-state 29Si, 119Sn, and 207Pb cross-polarization magic angle spinning (CP MAS) NMR spectra are presented. The indirect spinspin coupling constant (J), quadrupolardipolar shift (d), direct dipolar coupling constant (D' ), anisotropy in spinspin coupling (ΔJ), and the chemical shift tensor were extracted. A plot of the reduced coupling constant vs. s-electron

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12

Hardy, Edme H., and Manfred D. Zeidler. "The deuterium quadrupole coupling constant in liquid ammonia." Physical Chemistry Chemical Physics 2, no. 8 (2000): 1645–48. http://dx.doi.org/10.1039/b000035n.

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13

Ogata, Teruhiko, Christian Styger, and M. C. L. Gerry. "The 14N nuclear quadrupole coupling constant of FCCCN." Journal of Molecular Spectroscopy 156, no. 1 (1992): 239–42. http://dx.doi.org/10.1016/0022-2852(92)90108-z.

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14

Greer, Brandon J., Vladimir K. Michaelis, Victor V. Terskikh, and Scott Kroeker. "Reconnaissance of diverse structural and electronic environments in germanium halides by solid-state 73Ge NMR and quantum chemical calculations." Canadian Journal of Chemistry 89, no. 9 (2011): 1118–29. http://dx.doi.org/10.1139/v11-052.

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Solid-state 73Ge nuclear magnetic resonance (NMR) is an attractive technique for the characterization of solid germanium-containing materials, but experiments can be exceedingly difficult in practice due to the unfavourable NMR properties of the 73Ge nucleus. Presented herein is a series of solid-state 73Ge NMR experiments on germanium halides (GeX4 and GeX2, where X = I, Br, and Cl) conducted at moderate (9.4 and 11.7 T) and ultrahigh (21.1 T) magnetic fields, intended to characterize the 73Ge NMR response in highly symmetric and asymmetric coordination environments. Quadrupole coupling const

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15

Wu, Gang, Alan Wong, and Suning Wang. "Solid-state 25Mg NMR, X-ray crystallographic, and quantum mechanical study of bis(pyridine)-(5,10,15,20-tetraphenyl porphyrinato)magnesium(II)." Canadian Journal of Chemistry 81, no. 4 (2003): 275–83. http://dx.doi.org/10.1139/v03-036.

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We report solid-state 25Mg NMR, X-ray crystallographic, and quantum-mechanical calculation results for bis(pyridine)(5,10,15,20-tetraphenylporphyrinato)magnesium(II), Mg(TPP)·Py2. Mg(TPP)·Py2 crystallizes in the triclinic form, in the space group P[Formula: see text]. The unit cell parameters are: a = 9.6139(13) Å, b = 11.0096(16) Å, c = 11.8656(15) Å; α = 102.063(3)°, β = 103.785(3)°, γ = 114.043(2)°; Z = 1. The Mg(II) ion is coordinated to four nitrogen atoms from the porphyrin ring and two nitrogen atoms from the axial pyridine ligands, forming a regular octahedron. The 25Mg quadrupole coup

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16

Ueda, Takahiro, та Nobuo Nakamura. "121Sb NMR and SCF-MS-Xα Studies of Quadrupole Interaction and The Electronic Structure of Mixed-Valence Compound, Cs2SbCl6". Zeitschrift für Naturforschung A 51, № 5-6 (1996): 672–76. http://dx.doi.org/10.1515/zna-1996-5-651.

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Cs2SbCl6 is known as a typical mixed-valence compound. It crystallizes into a tetragonal space group I41/amd and contains two different complex anions, Sb(III)Cl3-6 and Sb(V)Cl-6 . The dark blue color of this compound has been considered to originate from a charge transfer between the above two anions. In order to study the electronic structure of these complex anions and the existence of charge transfer between them we measured the 121Sb NMR spectrum and carried out molecular orbital calculations on the electronic states of these anions. The 121Sb NMR spectrum consists of two peaks at 0 and 3

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17

Böttcher, O., N. Heineking, M. Andolfatto та D. H. Sutter. "Molecular gᅩ-value, Magnetic Susceptibility Anisotropy, and Deuterium Quadrupole Coupling Constantin Deuterodiacetylene". Zeitschrift für Naturforschung A 44, № 2 (1989): 89–94. http://dx.doi.org/10.1515/zna-1989-0201.

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Abstract The rotational Zeeman effect in the J′ → J = 2 → 1 rotational transition and the deuterium quadrupole coupling effect in the J′→J = 1 → 0 transition have been observed for D - C = C - C = C - H using a microwave Fourier transform (MWFT)-spectrometer.The molecular parameters determined are: rotational constant B0= 4084.452 MHz, deuterium quadrupole coupling constant e q Q (D) = 217(6) kHz, molecular gᅩ-value = 0.0073(1) and molecular magnetic susceptibility anisotropy (Xᅩ - X||) = 11.5(7) 10-6 erg G-2mol-1.

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18

Heineking, N., M. C. L. Gerry, and H. Dreizler. "Deuterium Nuclear Quadrupole Coupling in Deutero-Isocyanic Acid." Zeitschrift für Naturforschung A 44, no. 6 (1989): 577–79. http://dx.doi.org/10.1515/zna-1989-0614.

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The deuterium quadrupole hyperfine structure has been resolved in the 6(1, 5)-6(1, 6) transition of deutero-isocyanic acid (DNCO), and has been used to evaluate the previously undetermined coupling constant (Χbb - Χcc)- With the assumption of cylindrical symmetry for the deuterium quadrupole coupling tensor its principal values have been estimated and have been found to be in excellent agreement with a theoretical prediction. Within experimental error the z-principal quadrupole axis and the D -N internuclear axis coincide.

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19

Eaton, Donald R., Richard J. Buist, and Brian G. Sayer. "The 59Co nuclear magnetic resonance spectra of polycrystalline complexes." Canadian Journal of Chemistry 65, no. 6 (1987): 1332–35. http://dx.doi.org/10.1139/v87-223.

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The solid state 59Co nmr spectra of a number of octahedral complexes are reported. In the case of sodium hexanitrocobaltate(III) the spectra have been obtained at several different field strengths and the results are analysed to give a quadrupole coupling constant of 9.4 MHz, an asymmetry parameter of zero and an axial chemical shift tensor with an anisotropy of 180 ppm. Several other complexes have been examined at high field (11.8 T) to minimize the effects of quadrupole coupling and maximize the influence of chemical shift anisotropy. The results are, where possible, compared with single cr

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20

Seliger, J., and R. Blinc. "2 D Methods in NQR Spectroscopy." Zeitschrift für Naturforschung A 47, no. 1-2 (1992): 333–41. http://dx.doi.org/10.1515/zna-1992-1-258.

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AbstractThe application of two-dimensional spectroscopy to nuclear quadrupole resonance (NQR) is reviewed with special emphasys on spin 3/2 nuclei. A new two-dimensional level crossing double resonance NQR nutation technique based on magnetic field cycling is described. This technique allows for a determination of both the electric quadrupole coupling constant and the asymmetry parameter for spin 3/2 nuclei in powdered samples even in cases where the quadrupolar signals are too weak to be observed directly. It works if the usual double resonance conditions are met, i.e. if the spin-lattice rel

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21

Legon, A. C., and P. W. Fowler. "Weak Complexes of Dinitrogen: An Approach to the 14N-Nuclear Quadrupole Coupling Constant of Free N2." Zeitschrift für Naturforschung A 47, no. 1-2 (1992): 367–70. http://dx.doi.org/10.1515/zna-1992-1-262.

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AbstractThe 14N-nuclear quadrupole coupling constants χaa(14N<2>) and χaa(14N(1)) for the ground-states of the dimers 14N(2)14N(1) • • • HCCH and 14N(2)14N(1) • • • HC15N have been corrected for zero-point effects and for the electrical effects of the subunit HX to give two estimatesχ(14N) = -5.01 (13) and - 5.07 (8) MHz, respectively, for the coupling constant of the isolated 14N2 molecule

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22

Chapman, Rebecca P., Jennifer R. Hiscock, Philip A. Gale, and David L. Bryce. "A solid-state 35/37Cl NMR study of a chloride ion receptor and a GIPAW-DFT study of chlorine NMR interaction tensors in organic hydrochlorides." Canadian Journal of Chemistry 89, no. 7 (2011): 822–34. http://dx.doi.org/10.1139/v10-177.

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The results of a 35/37Cl solid-state nuclear magnetic resonance (SSNMR) study of the 1-butyl-3-methylimidazolium chloride complex of meso-octamethylcalix[4]pyrrole (1) are reported. Line shapes obtained from magic-angle-spinning and stationary powder samples collected at 9.4 and 21.1 T are analyzed to provide the 35/37Cl quadrupolar tensor and chemical shift (CS) tensor and their relative orientation. The relatively high symmetry of the chloride ion coordination environment is manifested in the small value of the quadrupole coupling constant, CQ(35Cl) = 1.0 MHz. The isotropic chemical shift of

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23

Cook, Desmond C. "Measurement of Nuclear Quadrupole Interactions using Mössbauer Spectroscopy." Zeitschrift für Naturforschung A 51, no. 5-6 (1996): 368–72. http://dx.doi.org/10.1515/zna-1996-5-610.

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Abstract Mössbauer spectroscopy is a useful probe for investigating nuclear quadrupole interactions. It enables the magnitude, sign and asymmetry of the electric quadrupole coupling constant to be determined. It is especially important for its ability to measure these parameters for excited nuclear states. The Mössbauer effect is used to measure excited state quadrupole moments in materials whose electric field gradient (EFG) is known. More commonly however, it is used to determine the EFG from which atomic bonding and electronic structure are determined. The technique also allows temperature

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24

Fliege, Eckhard, Helmut Dreizler, and A. Peter Cox. "Nitrogen-14 Nuclear Quadrupole Coupling and Centrifugal Distortion of Pivalonitrile." Zeitschrift für Naturforschung A 41, no. 11 (1986): 1307–10. http://dx.doi.org/10.1515/zna-1986-1107.

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The rotational transitions J' - J" = 1 - 0 , 2 - 1 , 3 - 2 , and 4 - 3 of pivalonitrile have been measured in the frequency range of 5 - 2 2 GHz with a microwave Fourier transform spectrometer. The 14N nuclear quadrupole coupling constant, e q Q, as well as the centrifugal distortion parameters, DJ and DJK, have been determined to be: e q Q = - 4.221(15) MHz; DJ = 0.349(56) kHz, DJK = - 3.68(15) kHz. The rotational constant B0 was fixed with high precision: B0 = 2749.9093(13) MHz. Nitrogen-14 quadrupole coupling in pivalonitrile is compared with that in other cyano compounds.

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25

Ludwig, R., D. S. Gill, and M. D. Zeidler. "Molecular Reorientation in Liquid Methanol." Zeitschrift für Naturforschung A 46, no. 1-2 (1991): 89–94. http://dx.doi.org/10.1515/zna-1991-1-214.

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AbstractOxygen-17 enriched methanol CD317OH was synthesized and 1H as well as 17O nmr relaxation rates were measured in the temperature range 180-310 K. By varying the 17O-content different contributions to the proton relaxation rate could be separated and from the 17O-H dipolar interaction contribution the correlation time of the OH bond was determined. These results are compared to recent computer simulation data. Additional deuteron relaxation measurements on CH3OD yielded the quadrupole coupling constant which increases with falling temperature. The 17O quadrupole coupling constant shows a

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26

Khalitov, K. F., та V. F. Novikov. "QUADRUPOLE COUPLING CONSTANT AND ELECTRONIC STRUCTURE OF COMPOUNDS ЭХ3". «Izvestiya vysshikh uchebnykh zavedenii. PROBLEMY ENERGETIKI» 20, № 1-2 (2018): 122–27. http://dx.doi.org/10.30724/1998-9903-2018-20-1-2-122-127.

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27

Onda, Masao, Tomohiro Kasagi, and Abu Ismail Jaman. "Microwave spectrum and quadrupole coupling constant of 2,3-difluorobenzonitrile." Journal of Molecular Structure 612, no. 2-3 (2002): 167–70. http://dx.doi.org/10.1016/s0022-2860(02)00087-x.

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28

Ohkoshi, Ichiro, Yuzuru Niide, and Mitsuru Takano. "Microwave spectrum and quadrupole coupling constant tensor of chloroiodomethane." Journal of Molecular Spectroscopy 124, no. 1 (1987): 118–29. http://dx.doi.org/10.1016/0022-2852(87)90126-3.

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29

Onda, Masao, Masahiro Sakuma, Tatsuji Shimoe, Noriyuki Saegusa, and Ichiro Yamaguchi. "Microwave spectrum and quadrupole coupling constant of 2-chlorobenzonitrile." Journal of Molecular Structure 323 (July 1994): 287–88. http://dx.doi.org/10.1016/0022-2860(94)08311-8.

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30

Onda, Masao, Noriyuki Saegusa, and Ichiro Yamaguchi. "Microwave spectrum and quadrupole coupling constant of 4-chlorobenzonitrile." Journal of Molecular Structure 145, no. 1-2 (1986): 185–88. http://dx.doi.org/10.1016/0022-2860(86)87043-0.

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31

Rykovanov, V. N., R. Sh Lotfullin, L. A. Zemnukhova, A. A. Boguslavskii, and R. L. Davidovich. "Temperature Dependence of the123Sb Quadrupole Coupling Constant in CsSbCIF3." physica status solidi (b) 165, no. 1 (1991): K13—K16. http://dx.doi.org/10.1002/pssb.2221650131.

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32

Sathyan, N., V. Santhanam, and J. Sobhanadri. "Conformational Analysis of Chloromethylenimine and its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Quadrupole Interactions." Zeitschrift für Naturforschung A 51, no. 5-6 (1996): 534–36. http://dx.doi.org/10.1515/zna-1996-5-628.

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Abstract A molecular conformation study on N-Chloromethylenimine and its 1:1 dimeric form with water has been carried out using the ab-initio method at 6-31 G and 6-31 G* basis set. We consider the two most stable conformers of the N-chloromethylenimine -water binary mixture involving double hydrogen bonds. In all cases the proton affinity has been calculated. Each system considered in this work has the nuclear quadrupole interactions of the nitrogen and chlorine resonant nuclei which have been calculated and compared. It is found that the nuclear quadrupole coupling constant for the nitrogen

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33

Igarashi, M. "Distribution of Electric Field Gradient at Aluminum Sites in Zeolite Loaded with Potassium." Zeitschrift für Naturforschung A 57, no. 6-7 (2002): 495–98. http://dx.doi.org/10.1515/zna-2002-6-737.

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In the zeolite LTA, loaded with potassium, the temperature and field dependence of 27Al NQR was observed. Symmetrical single shoulders are found on both sides of the central line. The shape and the shift of those shoulders show no dependence on both temperature and the strength of the external field. This evidences a first order electric quadrupolar shift, being the result of the distribution of the nuclear quadrupole coupling constant and the asymmetry parameter at 27Al sites

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34

Frantz, Gerald, Hagen Dufner, and P. C. Schmidt. "Theoretical Investigation on the Nuclear Quadrupole Interaction of CH3Cl, CH2Cl2 and CHCl3." Zeitschrift für Naturforschung A 49, no. 1-2 (1994): 116–24. http://dx.doi.org/10.1515/zna-1994-1-218.

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Abstract The nuclear quadrupole interaction of 35Cl in CH3Cl, CH2Cl2 and CHCl3 has been studied theoretically by the Hartree-Fock-Roothaan procedure. The influence of the crystal field on the nuclear quadrupole coupling constant is incorporated by the cluster approach and by using point charges that are consistent with the external potential.

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35

Zemnukhova, L. A., S. I. Kuznetsov, G. A. Fedorishcheva, and R. L. Davidovich. "The Temperature Dependence of 121,123Sb, 35Cl, 79,81Br and 127I NQR Spectra in Complexes Cs3Sb2X9 (X = Cl, Br, I)." Zeitschrift für Naturforschung A 55, no. 1-2 (2000): 134–38. http://dx.doi.org/10.1515/zna-2000-1-223.

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The 123,123Sb, 35Cl, 79,81Br and 127I NQR Spectra of the complexes Cs3Sb2X9 (X = Cl, Br, I), prepared from CsX and SbX3 aqueous solutions, were studied at 77-400 K. Analysis of the^ temperature coeffi-cients of the quadrupole transition frequency (v), quadrupole coupling constant (e2Qqzz) and asymme-try parameter of the electric field gradient (η) was carried out.

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36

Ludwig, R., M. D. Zeidler, and T. C. Farrar. "Molecular Dynamics in the System Methanol-Dimethylsulphoxide." Zeitschrift für Naturforschung A 49, no. 12 (1994): 1131–35. http://dx.doi.org/10.1515/zna-1994-1205.

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Abstract NMR proton relaxation rates of normal and oxygen-17 enriched m ethanol-d3 in a mixture of 71 mol% methanol and 29 mol% dimethylsulphoxide-d6 (DMSO) were measured as a function of temperature between 298 and 158 K. From these data rotational correlation times of the methanol molecule in the mixture and the oxygen-proton dipolar spin-lattice coupling parameter were obtained. The latter parameter is considerably smaller than the one obtained from neutron diffraction studies of the molecular geometry of methanol. Additionally, deuteron and oxygen-17 relaxation rates were measured over th

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37

Kovacs, Helena, Jozef Kowalewski, Arnold Maliniak, Lauri Niinistö, and L. Niinistö. "Sulfur-33 Relaxation and Nuclear Quadrupole Coupling Constant in Dimethylsulfoxide." Acta Chemica Scandinavica 41a (1987): 471–79. http://dx.doi.org/10.3891/acta.chem.scand.41a-0471.

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38

Barbara, Thomas M. "Anomalous14N quadrupole coupling constant of methyl isocyanide in liquid crystals." Molecular Physics 54, no. 3 (1985): 651–56. http://dx.doi.org/10.1080/00268978500100501.

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39

Ying-Sing Li. "Microwave spectrum, quadrupole coupling constant, and conformation of 1-cyanocyclohexene." Journal of Molecular Spectroscopy 109, no. 1 (1985): 15–21. http://dx.doi.org/10.1016/0022-2852(85)90047-5.

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40

Niide, Yuzuru, Ichiro Ohkoshi, and Yoshiaki Sasada. "Microwave spectrum and quadrupole coupling constant tensor of 2-lodothiophene." Journal of Molecular Spectroscopy 128, no. 2 (1988): 580–86. http://dx.doi.org/10.1016/0022-2852(88)90172-5.

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41

Niide, Yuzuru, and Ichiro Ohkoshi. "Microwave spectrum and quadrupole coupling constant tensor of 3-chlorothiophene." Journal of Molecular Spectroscopy 130, no. 1 (1988): 46–53. http://dx.doi.org/10.1016/0022-2852(88)90281-0.

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42

Niide, Yuzuru, and Ichiro Ohkoshi. "Microwave spectrum and quadrupole coupling constant tensor of 3-iodothiophene." Journal of Molecular Spectroscopy 130, no. 1 (1988): 230–37. http://dx.doi.org/10.1016/0022-2852(88)90296-2.

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43

Stringfellow, Thomas C., and Thomas C. Farrar. "Temperature dependence of the 14N quadrupole coupling constant of isocyanomethane." Journal of Chemical Physics 102, no. 24 (1995): 9465–73. http://dx.doi.org/10.1063/1.468815.

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44

Yamada, Kazuhiko, Daisuke Aoki, Kazuko Nakazono, and Toshikazu Takata. "Sulfur-33 NQR investigation of the electric-field-gradient tensor in an organosulfur compound." Zeitschrift für Naturforschung B 74, no. 5 (2019): 421–25. http://dx.doi.org/10.1515/znb-2019-0003.

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Abstract33S nuclear quadrupole resonance (NQR) frequencies of 33S-enriched S-4-phenyl 4-toluenethiosulfonate were observed in the range of 22.96–23.31 MHz at temperatures between 110 and 300 K. A single sharp signal was observed at all the temperatures. The two-dimensional (2D) nutation echo method was applied at 150 K, providing the 33S electric field gradient (EFG) tensor information, the quadrupolar coupling constant, CQ, of 42.3 MHz and the asymmetry parameter, ηQ, of 0.80(9). Quantum chemical calculations were performed to obtain the 33S EFG tensor orientations with respect to the molecul

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45

Heineking, N., and H. Dreizler. "Nuclear Quadrupole Hyperfine Structure in the Rotational 2Q1-Subbranch of Deuteroisothiocyanic Acid, DNCS." Zeitschrift für Naturforschung A 47, no. 3 (1992): 511–14. http://dx.doi.org/10.1515/zna-1992-0312.

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Abstract The two-nuclei quadrupole hyperfine structure of four 2Q1-subbranch transitions of deuteroisothiocyanic acid, DNCS, has been resolved and analyzed by use of a waveguide microwave Fourier transform spectrometer. The analysis yielded one previously unknown quadrupole coupling constant ( χ- ≡ χbb-χcc) for both nitrogen ( χ-N = +27.6(11) kHz) and deuterium X-D = +175.8(11) kHz). Taking into account the results from earlier work on HNCS, DNCS, HNCO, and DNCO, the orientations of the principal axis systems of the two quadrupole coupling tensors could be calculated. It appears that while the

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Sato, K., S. Takeda, S. Fukuda, et al. "FT-NMR Detection of 45Sc, 49Ti and 93Nb in TiO2 Single Crystal." Zeitschrift für Naturforschung A 53, no. 6-7 (1998): 549–51. http://dx.doi.org/10.1515/zna-1998-6-745.

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Abstract In order to determine the electric quadrupole moment of the short-lived β-emitter 41Sc from the quadrupole coupling constant in TiO2 , we measured the field gradient by detecting the Fourier-Transformed-NMR of stable isotope 45Sc doped in TiO2. Also, in order to study the electronic structure of impurities systematically, EFGs were measured for 45Sc, 49Ti and 93Nb in a TiO2 ingle single crystal.

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Gerber, Stefan, and Hanspeter Huber. "The sulfur dioxide-hydrogen fluoride complex. Additional information to the experiment from ab initiocalculations." Collection of Czechoslovak Chemical Communications 53, no. 9 (1988): 1989–94. http://dx.doi.org/10.1135/cccc19881989.

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The structure and D-nuclear quadrupole coupling constant of the title complex are calculated by ab initio SCF methods. The results are compared with recently published experimental data. The calculations yield additional information not amenable to the experiment.

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48

Kroeker, Scott, and Roderick E. Wasylishen. "Article." Canadian Journal of Chemistry 77, no. 11 (1999): 1962–72. http://dx.doi.org/10.1139/v99-181.

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Direct NMR observation of copper-63/65 nuclei in solid K3Cu(CN)4 provides the first experimental example of anisotropic copper chemical shielding. Axially symmetric by virtue of the space group symmetry, the shielding tensor spans 42 ppm, with the greatest shielding when the unique axis is perpendicular to the applied magnetic field. The nuclear quadrupole coupling constant is also appreciable, CQ(63Cu) = -1.125 MHz, reflecting a deviation of the Cu(CN)43- anion from pure tetrahedral symmetry. Spin-spin coupling to 13C nuclei in an isotopically enriched sample is quantified by line-shape simul

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Asdjodi, M. R., R. V. Gregory, G. C. Lickfield, H. G. Spencer, J. W. Huffman, and G. B. Savitsky. "Theoretical and experimental estimates of the acetylenic deuteron quadrupole coupling constant." Journal of Chemical Physics 86, no. 4 (1987): 1653–56. http://dx.doi.org/10.1063/1.452162.

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Niide, Yuzuru, and Ichiro Ohkoshi. "Microwave spectrum and quadrupole coupling constant tensor of gauche-isobutyl bromide." Journal of Molecular Spectroscopy 142, no. 2 (1990): 227–37. http://dx.doi.org/10.1016/0022-2852(90)90180-x.

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