Machine Learning Approach for the Prediction of Nuclear Quadrupole Resonance Frequencies

2021 ◽  
Vol 90 (9) ◽  
pp. 094801
Author(s):  
Fumitatsu Iwase
2020 ◽  
Author(s):  
Yuta Hibe ◽  
Yasuto Noda ◽  
K. Takegoshi ◽  
Kazuyuki Takeda

Nuclear Quadrupole Resonance (NQR) provides spectra carrying information as to the electric-field gradient around nuclei with a spin quantum number I > 1/2 and offers helpful clues toward characterizing the electronic structure of materials of chemical interest. A major challenge in NQR is finding hitherto unknown resonance frequencies, which can scatter over a wide range, requiring time consuming repetitive measurements with stepwise frequency increments. Here, we report on an efficient, two-step NQR protocol by bringing rapid-scan and frequency-comb together. In the first step, wideband excitation and simultaneous signal acquisition, both realized by a non-adiabatic, frequency-swept hyperbolic secant (HS) pulse with comb modulation, offers a clue for the existence/absence of the resonance within the frequency region under investigation. When and only when the sign of the resonance has been detected, the second step is implemented to compensate the limited detection bandwidth of the first and to unambiguously determine the NQR frequency. We also study the spin dynamics under the comb-modulated HS pulse by numerical simulations, and experimentally demonstrate the feasibility of the proposed scheme, which is referred to as RApid-Scan with GApped excitation with Dual-mode Operation (RASGADO) NQR<br>


1986 ◽  
Vol 41 (1-2) ◽  
pp. 179-185
Author(s):  
Claudine Gerard-Dion ◽  
Joyce Rupp-Bensadon ◽  
Edwin A. C. Lucken

The 35Cl, 121Sb and 123Sb resonance frequencies for seventeen tetrachloro(carboxylato)antimony V compounds, RCO2SbCl4, are reported. The results confirm the difference in the effects of the substituent on the equatorial chlorine atoms and the axial chlorine atoms of the SbCl4 group, previously remarked in Parts I and II of this series, and this effect has been put on a more quantitative basis by correlating the observed frequencies with the pK’s of the corresponding acids.The compounds with R = isopropyl and R = cyclopropyl both show a phase change in the region of 140 K which may correspond to reorientation of the substituent about the R - CO2 axis.


1971 ◽  
Vol 24 (9) ◽  
pp. 1753 ◽  
Author(s):  
DE Scaife

Chlorine nuclear quadrupole resonance frequencies are reported for solid compounds of known structure containing linear molecules HgCl2 and Hg2Cl2, approximately trigonal HgCl3-, and a variety of distorted octahedral forms including NH4HgCl3, CsHgCl3, and K2HgCl4,H2O. Compounds of unknown structure of the type (cation+)HgCl3, (cation+)2HgCl4, (cation+)Hg2Cl5, (cation+)2Hg9Cl20, and (cation+)4HgCl6 have also been studied. There are clear correlations between observed n.q.r. frequencies and Hg-Cl infrared stretching frequencies and bond distances. These correlations show the dependence of the degree of covalent bonding in the Hg-Cl bond with distance. The n.q.r. data confirm that many of the complex chlorides of mercury are built up by the joining of octahedral HgCl6 units, distorted in such a way as to preserve to varying extents the identity of the HgCl2 molecule. ��� Predictions of the structures are made for some complex chlorides of unknown structure, and the role of bridging in building up the compounds is discussed in terms of observed n.q.r. data for bridging chlorines.


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