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Journal articles on the topic 'J-couplings'

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Author: Grafiati

Published: 6 September 2023

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1

Gleeson, Ronan, Cecilie L. Andersen, Peter Rapta, Peter Machata, Jørn B. Christensen, Ole Hammerich, and Stephan P. A. Sauer. "A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations." International Journal of Molecular Sciences 24, no. 4 (February 8, 2023): 3447. http://dx.doi.org/10.3390/ijms24043447.

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A test set of N,N,N’,N’-tetrasubstituted p-phenylenediamines are experimentally explored using ESR (electron spin resonance) spectroscopy and analysed from a computational standpoint thereafter. This computational study aims to further aid structural characterisation by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values calculated using ESR-optimised “J-style” basis sets (6-31G(d,p)-J, 6-31G(d,p)-J, 6-311++G(d,p)-J, pcJ-1, pcJ-2 and cc-pVTZ-J) and hybrid-DFT functionals (B3LYP, PBE0, TPSSh, ωB97XD) as well as MP2. PBE0/6-31g(d,p)-J with a polarised continuum solvation model (PCM) correlated best with the experiment, giving an R2 value of 0.8926. A total of 98% of couplings were deemed satisfactory, with five couplings observed as outlier results, thus degrading correlation values significantly. A higher-level electronic structure method, namely MP2, was sought to improve outlier couplings, but only a minority of couples showed improvement, whilst the remaining majority of couplings were negatively degraded.

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2

MATHEUS, R. D., F. S. NAVARRA, M. NIELSEN, and R. RODRIGUES DA SILVA. "J/ψ COUPLINGS TO OPEN CHARM MESONS FROM QCD SUM RULES." International Journal of Modern Physics E 14, no. 04 (June 2005): 555–67. http://dx.doi.org/10.1142/s0218301305003399.

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We employ QCD sum rules to calculate the J/ψ form factors and coupling constants with charmed mesons, by studying three-point correlation functions. In particular, we consider the J/ψD*D and J/ψDD vertices. We determine the momentum dependence of the form factors for kinematical conditions where J/ψ, D or D* are off-shell. Extrapolating to the pole of each of the form factors obtained, we determine the coupling constants. For both couplings, our results (within the errors) are compatible with estimates based on the constituent quark model.

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3

Kessler, H., D. F. Mierke, and T. Huber. "At last: J-couplings again." Journal of Molecular Graphics 11, no. 4 (December 1993): 263. http://dx.doi.org/10.1016/0263-7855(93)80018-m.

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4

Buevich, Alexei V., Josep Saurí, Teodor Parella, Nunziatina De Tommasi, Giuseppe Bifulco, R. Thomas Williamson, and Gary E. Martin. "Enhancing the utility of 1JCH coupling constants in structural studies through optimized DFT analysis." Chemical Communications 55, no. 41 (2019): 5781–84. http://dx.doi.org/10.1039/c9cc02469g.

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High accuracy for DFT-predicted ¹J_CH-couplings can be achieved without ad hoc corrections or empirical scaling by careful selection of the DFT method utilized for geometry optimization and J-coupling calculations.

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5

Laporta, V., F. Piccinini, A. D. Polosa, and V. Riquer. "J/ψ strong couplings to vector mesons." European Physical Journal C 48, no. 2 (October 24, 2006): 545–51. http://dx.doi.org/10.1140/epjc/s10052-006-0075-8.

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6

ROSNER, H., R. R. P. SINGH, W. E. PICKETT, W. H. ZHENG, and J. OITMAA. "ELECTRONIC STRUCTURE AND EXCHANGE IN Li2VOSiO4." International Journal of Modern Physics B 16, no. 11n12 (May 20, 2002): 1649–53. http://dx.doi.org/10.1142/s0217979202011111.

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Exchange couplings are calculated for Li2VOSiO4 using local density approximation (LDA). From a two band tight-binding model fitted to the LDA band structure and mapped to a Heisenberg model, the in-plane and inter-plane exchange integrals are obtained. While the sum of in-plane couplings J1+J2=9.5±1.5 K and the inter-plane coupling J⊥ ~ 0.2-0.3 K agree with recent experimental data, the ratio J2/J1 ~ 12 exceeds the reported value by an order of magnitude. Using geometrical considerations, high temperature expansions and perturbative mean field theory, we show that the LDA derived exchange constants lead to a remarkably accurate description of the properties of these materials including specific heat, susceptibility and Neél temperatures.

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7

Delaglio, Frank, Dennis A. Torchia, and Ad Bax. "Measurement of15N-13C J couplings in staphylococcal nuclease." Journal of Biomolecular NMR 1, no. 4 (November 1991): 439–46. http://dx.doi.org/10.1007/bf02192865.

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8

Farley, Kathleen A., Ye Che, Armando Navarro-Vázquez, Chris Limberakis, Dennis Anderson, Jiangli Yan, Michael Shapiro, Veerabahu Shanmugasundaram, and Roberto R. Gil. "Cyclic Peptide Design Guided by Residual Dipolar Couplings, J-Couplings, and Intramolecular Hydrogen Bond Analysis." Journal of Organic Chemistry 84, no. 8 (January 3, 2019): 4803–13. http://dx.doi.org/10.1021/acs.joc.8b02811.

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9

FASSOULIOTIS, DIMITRIS. "CHARGED TGC FROM 1999 DELPHI DATA." International Journal of Modern Physics A 16, supp01a (October 2001): 299–301. http://dx.doi.org/10.1142/s0217751x01006747.

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Measurements of the trilinear gauge boson couplings WWγ and WWZ are presented from data taken by DELPHI in 1999 at an energy ranging from 192 to 202 GeV. Values are extracted with respect to [Formula: see text] and Δ κγ, the differences of the WWZ charge coupling and of the WWγ dipole coupling from their Standard Model values, and λγ, the WWγ quadrupole coupling. The study uses data from the final states jjℓν, jjjj, ℓX, jjX and γX, where j represents a quark jet, l an identified lepton and X missing four-momentum. The observations are consistent with the Standard Model predictions.

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10

Rusakov, Yury Yu, Leonid B. Krivdin, Natalia V. Istomina, Ekaterina P. Levanova, and Galina G. Levkovskaya. "Conformational Analysis of 2-Formylselenophene by Means of 13C - 1H, 13C - 13C, and 77Se - 1H Spin - Spin Coupling Constants." Australian Journal of Chemistry 62, no. 7 (2009): 734. http://dx.doi.org/10.1071/ch09010.

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Theoretical energy-based conformational analysis of 2-formylselenophene performed at the MP2/6–311G** level together with experimental measurements and SOPPA/aug-cc-pVTZ-J calculations of its 13C–1H, 13C–13C, and 77Se–1H spin–spin coupling constants showed that this compound predominantly adopts the s-cis conformation. Most of the spin–spin coupling constants under study, especially vicinal 77Se–1H couplings, demonstrate remarkable stereochemical behaviour with respect to the internal rotation of the formyl group, which is of major importance in stereochemical studies of the related selenium-containing compounds.

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11

Kaseman, Derrick C., Michael T. Janicke, Rachel K. Frankle, Tammie Nelson, Gary Angles-Tamayo, Rami J. Batrice, Per E. Magnelind, Michelle A. Espy, and Robert F. Williams. "Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime." Applied Sciences 10, no. 11 (May 31, 2020): 3836. http://dx.doi.org/10.3390/app10113836.

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Chemical analysis via nuclear magnetic resonance (NMR) spectroscopy using permanent magnets, rather than superconducting magnets, is a rapidly developing field. Performing the NMR measurement in the strong heteronuclear J-coupling regime has shown considerable promise for the chemical analysis of small molecules. Typically, the condition for the strong heteronuclear J-coupling regime is satisfied at µT magnetic field strengths and enables high resolution J-coupled spectra (JCS) to be acquired. However, the JCS response to systematic chemical structural changes has largely not been investigated. In this report, we investigate the JCS of C6H6−xFx (x = 0, 1, 2, …, 6) fluorobenzene compounds via simultaneous excitation and detection of 19F and 1H at 51.5 µT. The results demonstrate that JCS are quantitative, and the common NMR observables, including Larmor frequency, heteronuclear and homonuclear J-couplings, relative signs of the J-coupling, chemical shift, and relaxation, are all measurable and are differentiable between molecules at low magnetic fields. The results, corroborated by ab initio calculations, provide new insights into the impact of chemical structure and their corresponding spin systems on JCS. In several instances, the JCS provided more chemical information than traditional high field NMR, demonstrating that JCS can be used for robust chemical analysis.

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12

Schmidt, Jürgen M., Mark J. Howard, Mitcheell Maestre-Martínez, Carlos S. Pérez, and Frank Löhr. "Variation in protein Cα -related one-bond J couplings." Magnetic Resonance in Chemistry 47, no. 1 (October 13, 2008): 16–30. http://dx.doi.org/10.1002/mrc.2337.

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13

BRANDHUBER, A., and S. STIEBERGER. "PERIODS, COUPLING CONSTANTS AND MODULAR FUNCTIONS IN N=2 SU(2) SYM WITH MASSIVE MATTER." International Journal of Modern Physics A 13, no. 08 (March 30, 1998): 1329–43. http://dx.doi.org/10.1142/s0217751x98000627.

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We determine the mass dependence of the coupling constant for N= 2 SYM with Nf= 1,2,3 and 4 flavors. All these can be unified in one analytic expression, given by a Schwarzian trainge function. Moreover we work out the connection to modular functions which enables us to give explicit formulas for the periods. Using the form of the J-functions we are able to determine in an elegant way the couplings and monodromies at the superconformal points.

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14

MITRA, A. N., and ANJU SHARMA. "ON AN INCLUSIVE DETERMINATION OF HADRONIC WIDTH/MASS RATIOS." International Journal of Modern Physics A 11, no. 20 (August 10, 1996): 3787–99. http://dx.doi.org/10.1142/s0217751x96001784.

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An inclusive determination of the (Γ/M) ratios of mesons and baryons is made from the ansatz that there exists a short breathing mode for the temporary dissociation of a hadron into a pair of “quasifree” quarks (q) and/or diquarks (D) with significantly lower masses than their constituent values which subsequently hadronize with certainty. The coupling scheme for mesons to these [Formula: see text] and DD* pairs (which yields Γ directly) is determined by Schwinger’s partial symmetry for quarks (which “subsumes” the Sakurai gauge principle for ρ, ω, ɸ couplings to [Formula: see text] pairs). A similar construction holds for baryon couplings to quark(q)-diquark(D) pairs, with the same overall coupling constant(gs) for both systems. Its tentative identification with the QCD value yields a surprisingly good pattern of agreement with data for both hadron types, using just two inputs (mud and ms). The Γ/M ratios (R) are expressible as αs(M2) f(J, M/mq), and indicate discreteness in R iff the standard Regge slope patterns in M2 are taken into account.

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15

Zaim, M., N. Zaim, L. H. Omari, M. Kerouad, and A. Zaim. "Magnetocaloric Effect and Magnetic Properties of Core-Shell Ferrimagnetic Spherical Nanoparticle: A Monte Carlo Study." ECS Journal of Solid State Science and Technology 11, no. 10 (October 1, 2022): 103008. http://dx.doi.org/10.1149/2162-8777/ac96a2.

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In this work, a Monte Carlo simulation based on the Metropolis algorithm has been applied to investigate the magnetic properties and the magnetocaloric effect (MCE) of a ferrimagnetic nanoparticle, with a core-shell structure. The magnetic properties of ferrimagnetic nanoparticle were shown, the influences of the interface and shell couplings on both compensation and critical temperatures were examined and the effect of shell thickness was elucidated. The MCE was obtained by calculating the magnetic entropy change (−ΔS m ) using the Maxwell relation. The shell coupling J sh , the antiferromagnetic interface coupling J int , and the ferromagnetic shell thickness R sh of the nanoparticle impact the MCE. Our findings could pave the way for enhancement of the MCE of the present system, controlled by the variation of the magnetic interactions and external magnetic field.

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16

Kurfürst, Milan, Vratislav Blechta, and Jan Schraml. "Geminal 2 J (29 Si-O-29 Si) couplings in oligosiloxanes and their relation to direct 1 J (29 Si-13 C) couplings." Magnetic Resonance in Chemistry 49, no. 8 (July 14, 2011): 492–501. http://dx.doi.org/10.1002/mrc.2779.

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17

UGAJIN, R., Y. WATANABE, and Y. MORI. "MULTIPLY-TWISTED HELICES OF VARIOUS INTER-ROUND COUPLINGS." International Journal of Modern Physics B 16, no. 08 (March 30, 2002): 1225–39. http://dx.doi.org/10.1142/s0217979202010178.

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Multiply-twisted helices in which a helical chain of components, i.e. atoms or nanoclusters, is twisted, producing a doubly-twisted helix, which if itself is twisted produces a triply-twisted helix, and so on, are characterized by inter-round couplings, through which electrons in the structure transit between adjacent rounds. The multiply-twisted helix of inter-round couplings via a chain of sites and that of inter-round couplings through a single site are compared with that of the direct inter-round couplings previously reported by R. Ugajin [J. Nanosci. Nanotechnol.1, 227 (2001)]. Monte Carlo simulations of classical spins suggest that the multiply-twisted helix of inter-round couplings through a single site, in which the Curie temperature of ferromagnetic transition is robust against the change of a basal helix, might be critical among these three types.

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18

Perras, Frédéric A., and David L. Bryce. "Boron–boron J coupling constants are unique probes of electronic structure: a solid-state NMR and molecular orbital study." Chem. Sci. 5, no. 6 (2014): 2428–37. http://dx.doi.org/10.1039/c4sc00603h.

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19

Mandal, Souvik, Tapas Sahoo, Sandip Ghosh, and Satrajit Adhikari. "The effect of phonon modes and electron–hole pair couplings on molecule–surface scattering processes." Journal of Theoretical and Computational Chemistry 14, no. 04 (June 2015): 1550028. http://dx.doi.org/10.1142/s0219633615500285.

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The effect of phonon modes and electron–hole pair (elhp) couplings at different surface temperature on D 2(v = 0, 1; j = 0)– Cu (111) collision has been explored by assuming weakly correlated interactions between molecular Degrees of Freedoms (DOFs) with surface modes and elhp excitations through a Hartree product type wavefunction, where the initial state distributions for the phonon modes and the elhp couplings are incorporated by using Bose–Einstein and Fermi–Dirac probability factors, respectively. We carry out four (4D⊗2D)- and six (6D)- dimensional quantum dynamics on such an effective Hamiltonian, and depict the calculated sticking/transition probabilities and energy transfer from molecule to the surface. The phonon modes slightly affect the sticking probability by broadening the profile, but the transition probability are substantially changed with respect to the rigid surface. On the contrary, the inclusion of elhp coupling along with phonon modes does not change the results much compared to the only phonon case.

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20

Figueruelo, David, Miguel Aparicio Resco, Florencia A. Teppa Pannia, Jose Beltrán Jiménez, Dario Bettoni, Antonio L. Maroto, L. Raul Abramo, et al. "J-PAS: forecasts for dark matter-dark energy elastic couplings." Journal of Cosmology and Astroparticle Physics 2021, no. 07 (July 1, 2021): 022. http://dx.doi.org/10.1088/1475-7516/2021/07/022.

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21

Glanzer, Simon, and Klaus Zangger. "Visualizing Unresolved Scalar Couplings by Real-Time J-Upscaled NMR." Journal of the American Chemical Society 137, no. 15 (April 13, 2015): 5163–69. http://dx.doi.org/10.1021/jacs.5b01687.

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22

Fayon, Franck, Claire Roiland, Lyndon Emsley, and Dominique Massiot. "Triple-quantum correlation NMR experiments in solids using J-couplings." Journal of Magnetic Resonance 179, no. 1 (March 2006): 49–57. http://dx.doi.org/10.1016/j.jmr.2005.11.002.

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23

Schmidt, J. M., O. W. Sorensen, and R. R. Ernst. "Measurement of Homonuclear Long-Range J Couplings by Relayed E.COSY." Journal of Magnetic Resonance, Series A 109, no. 1 (July 1994): 80–89. http://dx.doi.org/10.1006/jmra.1994.1137.

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24

Zhu, L. M., B. R. Reid, M. Kennedy, and G. P. Drobny. "Modulation of J Couplings by Cross Relaxation in DNA Sugars." Journal of Magnetic Resonance, Series A 111, no. 2 (December 1994): 195–202. http://dx.doi.org/10.1006/jmra.1994.1247.

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25

Lee, Jung Ho, Jinfa Ying, and Ad Bax. "Quantitative evaluation of positive ϕ angle propensity in flexible regions of proteins from three-bond J couplings." Physical Chemistry Chemical Physics 18, no. 8 (2016): 5759–70. http://dx.doi.org/10.1039/c5cp04542h.

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26

Maurizio, Ceruti, Rocco Flavio, Di Pietro Maria Enrica, Tocci Elena, and De Luca Giuseppina. "Conformational features of 4-(N)-squalenoyl-gemcitabine in solution: a combined NMR and molecular dynamics investigation." New Journal of Chemistry 39, no. 5 (2015): 3484–96. http://dx.doi.org/10.1039/c4nj02091j.

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27

Shi, Xing-Xing, Yuexing Zhang, Qiu-Jie Chen, Zheng Yin, Xue-Li Chen, Zhenxing Wang, Zhong-Wen Ouyang, Mohamedally Kurmoo, and Ming-Hua Zeng. "Ferromagnetic coupling in copper benzimidazole chloride: structural, mass spectrometry, magnetism, and DFT studies." Dalton Transactions 46, no. 47 (2017): 16663–70. http://dx.doi.org/10.1039/c7dt03576d.

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The square planar Cu(Hmbm)Cl₂ form pseudo-hexagonal magnetic layers with ferromagnetic couplings of J(Cu–Cl2a⋯Cu1) = +0.99(30) cm⁻¹, J′(π⋯π) = +0.35(16) cm⁻¹, and g = 2.38(2).

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28

Viger-Gravel, Jasmine, Julia E. Meyer, Ilia Korobkov, and David L. Bryce. "Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(77Se,31P) coupling in halogen-bonded PSe⋯I motifs." CrystEngComm 16, no. 31 (2014): 7285–97. http://dx.doi.org/10.1039/c4ce00345d.

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29

Le Guennic, Boris, and Jochen Autschbach. "[Pt@Pb12]2– — A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters." Canadian Journal of Chemistry 89, no. 7 (July 2011): 814–21. http://dx.doi.org/10.1139/v11-054.

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We report computations of NMR chemical shifts and indirect spin-spin coupling constants (J couplings) for the [Pt@Pb12]2– “superatom”. The system is strongly influenced by relativistic effects. The Pt–Pb coupling constant is predicted to be negative, with its magnitude being in reasonable agreement with experiment. Pt and Pb chemical shifts also agree reasonably well with experiment. The Pb shielding tensor is strongly anisotropic, with a large deshielding principal component dominated by magnetic coupling between frontier orbitals of the cluster that resemble atomic g orbitals. The NMR parameters are sensitive to approximations made in the computations and require the inclusion of spin-orbit coupling in the theoretical model to achieve reliable results. Computing the NMR parameters of the compact [Pt@Pb12]2– system with its many electrons proves to be a challenging test case for relativistic density functional methods.

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30

Navarro‐Vázquez, Armando, and Matteo Pennestri. "Karplus relationships of the 2 J HNα and 3 J ΗΝβ couplings in organic azides." Magnetic Resonance in Chemistry 59, no. 2 (October 2, 2020): 187–94. http://dx.doi.org/10.1002/mrc.5101.

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31

Deev, Sergey L., Igor A. Khalymbadzha, Tatyana S. Shestakova, Valery N. Charushin, and Oleg N. Chupakhin. "15N labeling and analysis of 13C–15N and 1H–15N couplings in studies of the structures and chemical transformations of nitrogen heterocycles." RSC Advances 9, no. 46 (2019): 26856–79. http://dx.doi.org/10.1039/c9ra04825a.

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This review provides a generalization of effective examples of ¹⁵N labeling followed by an analysis of J_CN and J_HN couplings in solution as a tool to study the structural aspects and pathways of chemical transformations in nitrogen heterocycles.

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32

Navarro-Vázquez, Armando. "How large a 3 J HCCH coupling can be? Prediction of giant vicinal couplings in quinonoid systems." Magnetic Resonance in Chemistry 58, no. 8 (June 3, 2020): 763–68. http://dx.doi.org/10.1002/mrc.5037.

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33

AHN, SANGDOO, SANGHYUK LEE, and WARREN S. WARREN. "The competition between intramolecular J couplings, radiation damping, and intermolecular dipolar couplings in two-dimensional solution nuclear magnetic resonance." Molecular Physics 95, no. 5 (December 1998): 769–85. http://dx.doi.org/10.1080/002689798166404.

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34

Medhi, A., S. Basu, and C. Kadolkar. "Phase diagram for a t-J bilayer: role of interlayer couplings." European Physical Journal B 72, no. 4 (November 20, 2009): 583–89. http://dx.doi.org/10.1140/epjb/e2009-00394-9.

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35

Li, Jie, Kosei Ueno, Hiyori Uehara, Jingchun Guo, Tomoya Oshikiri, and Hiroaki Misawa. "Dual Strong Couplings Between TPPS J-Aggregates and Aluminum Plasmonic States." Journal of Physical Chemistry Letters 7, no. 14 (July 11, 2016): 2786–91. http://dx.doi.org/10.1021/acs.jpclett.6b01224.

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36

Sanz Camacho, Paula, David McKay, Daniel M. Dawson, Christin Kirst, Jonathan R. Yates, Timothy F. G. Green, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, and Sharon E. Ashbrook. "Investigating Unusual Homonuclear Intermolecular “Through-Space” J Couplings in Organochalcogen Systems." Inorganic Chemistry 55, no. 21 (July 17, 2016): 10881–87. http://dx.doi.org/10.1021/acs.inorgchem.6b01121.

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37

Rutar, V., and Tuck C. Wong. "Indirect measurement of homonuclear J couplings between selected pairs of protons." Journal of Magnetic Resonance (1969) 64, no. 3 (October 1985): 527–32. http://dx.doi.org/10.1016/0022-2364(85)90118-0.

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38

Howe, Peter W. A. "Fluorine-proton correlation from isolated trifluoromethyl groups using unresolved J -couplings." Magnetic Resonance in Chemistry 50, no. 10 (August 18, 2012): 705–8. http://dx.doi.org/10.1002/mrc.3865.

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39

Alvarez-Cisneros, Celina, Marcelo A. Muñoz, Oscar R. Suárez-Castillo, Nury Pérez-Hernández, Carlos M. Cerda-García-Rojas, Martha S. Morales-Ríos, and Pedro Joseph-Nathan. "Stereospecific 5 J Hortho ,OMe couplings in methoxyindoles, methoxycoumarins, and methoxyflavones." Magnetic Resonance in Chemistry 52, no. 9 (July 15, 2014): 491–99. http://dx.doi.org/10.1002/mrc.4103.

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40

Buevich, Alexei V., and Mikhail E. Elyashberg. "Enhancing computer-assisted structure elucidation with DFT analysis of J -couplings." Magnetic Resonance in Chemistry 58, no. 6 (February 24, 2020): 594–606. http://dx.doi.org/10.1002/mrc.4996.

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41

Bryce, David L. "A computational investigation of J couplings involving 27Al, 17O, and 31P." Magnetic Resonance in Chemistry 48, S1 (June 29, 2010): S69—S75. http://dx.doi.org/10.1002/mrc.2630.

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42

Schmidt, Jürgen M. "Asymmetric Karplus curves for the protein side-chain 3 J couplings." Journal of Biomolecular NMR 37, no. 4 (February 27, 2007): 287–301. http://dx.doi.org/10.1007/s10858-006-9140-8.

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43

Cosimi, Elena, Nils Trapp, Marc-Olivier Ebert, and Helma Wennemers. "Combined experimental and theoretical study of long-range H–F interactions in α-fluoro amides." Chemical Communications 55, no. 16 (2019): 2253–56. http://dx.doi.org/10.1039/c8cc09987a.

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44

Deshmukh, Arundhati P., Niklas Geue, Nadine C. Bradbury, Timothy L. Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen M. Sletten, Daniel Neuhauser, and Justin R. Caram. "Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates." Chemical Physics Reviews 3, no. 2 (June 2022): 021401. http://dx.doi.org/10.1063/5.0094451.

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Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha's model for one-dimensional systems, positive or negative excitonic couplings lead to blue or red-shifted optical spectra with respect to the monomers, labeled H-and J-aggregates, respectively. The overall excitonic couplings in higher dimensional systems are much more complicated and cannot be simply classified from their spectral shifts alone. Here, we provide a unified classification for extended 2D aggregates using temperature dependent peak shifts, thermal broadening, and quantum yields. We discuss the examples of six 2D aggregates with J-like absorption spectra but quite drastic changes in quantum yields and superradiance. We find the origin of the differences is, in fact, a different excitonic band structure where the bright state is lower energy than the monomer but still away from the band edge. We call this an “I-aggregate.” Our results provide a description of the complex excitonic behaviors that cannot be explained solely on Kasha's model. Furthermore, such properties can be tuned with the packing geometries within the aggregates providing supramolecular pathways for controlling them. This will allow for precise optimizations of aggregate properties in their applications across the areas of optoelectronics, photonics, excitonic energy transfer, and shortwave infrared technologies.

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45

Novakovic, Mihajlo, Ricardo P. Martinho, Gregory L. Olsen, Michael S. Lustig, and Lucio Frydman. "Sensitivity-enhanced detection of non-labile proton and carbon NMR spectra on water resonances." Physical Chemistry Chemical Physics 20, no. 1 (2018): 56–62. http://dx.doi.org/10.1039/c7cp07046b.

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Rees, Gregory J., Stephen P. Day, Kristian E. Barnsley, Dinu Iuga, Jonathan R. Yates, John D. Wallis, and John V. Hanna. "Measuring multiple 17O–13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach." Physical Chemistry Chemical Physics 22, no. 6 (2020): 3400–3413. http://dx.doi.org/10.1039/c9cp03977e.

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A combined multinuclear solid-state NMR and a density functional theory computational approach, with SIMPSON simulations, is evaluated to determine the four heteronuclear ¹J(¹³C,¹⁷O) couplings in naphthalaldehydic acid.

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Schmidt, Jürgen M., Shen Zhou, Michelle L. Rowe, Mark J. Howard, Richard A. Williamson, and Frank Löhr. "One-bond and two-bond j couplings help annotate protein secondary-structure motifs: J -coupling indexing applied to human endoplasmic reticulum protein ERp18." Proteins: Structure, Function, and Bioinformatics 79, no. 2 (November 29, 2010): 428–43. http://dx.doi.org/10.1002/prot.22893.

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Herbert Pucheta, José Enrique, Daisy Pitoux, Claire M. Grison, Sylvie Robin, Denis Merlet, David J. Aitken, Nicolas Giraud, and Jonathan Farjon. "Pushing the limits of signal resolution to make coupling measurement easier." Chemical Communications 51, no. 37 (2015): 7939–42. http://dx.doi.org/10.1039/c5cc01305d.

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Novel band selective decoupled pure shift selective refocusing experiments allowed simplification of the measurement of all δ¹H, and J_HH couplings with an ultrahigh spectral resolution in peptides.

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Furrer, Julien, Michael John, Horst Kessler, and Burkhard Luy. "J-Spectroscopy in the presence of residual dipolar couplings: determination of one-bond coupling constants and scalable resolution." Journal of Biomolecular NMR 37, no. 3 (January 19, 2007): 231–43. http://dx.doi.org/10.1007/s10858-006-9130-x.

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Chinthalapalli, Srinivas, Aurélien Bornet, Diego Carnevale, Sami Jannin, and Geoffrey Bodenhausen. "Homonuclear decoupling for spectral simplification of carbon-13 enriched molecules in solution-state NMR enhanced by dissolution DNP." Physical Chemistry Chemical Physics 18, no. 16 (2016): 11480–87. http://dx.doi.org/10.1039/c5cp07884a.

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Complex overlapping multiplets due to scalar couplings ⁿJ(¹³C, ¹³C) in fully ¹³C-enriched molecules can be simplified by polychromatic irradiation of selected spins.

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