Spin and charge interactions between nanographene host and ferrocene

• Akira Suzuki,
• Yuya Miyake,
• Ryoga Shibata and
• Kazuyuki Takai

Beilstein J. Org. Chem. 2024, 20, 1011–1019, doi:10.3762/bjoc.20.89

• interactions between the nanographene host and the guest molecules will be a promising strategy for developing a new class of molecular magnets. Keywords: charge transfer; ferrocene; graphene; host–guest; spin interaction; Introduction Nanocarbon host material, which is based on elements free from resource

Synthesis of imidazo[4,5-e][1,3]thiazino[2,3-c][1,2,4]triazines via a base-induced rearrangement of functionalized imidazo[4,5-e]thiazolo[2,3-c][1,2,4]triazines

• Dmitry B. Vinogradov,
• Alexei N. Izmest’ev,
• Angelina N. Kravchenko,
• Yuri A. Strelenko and
• Galina A. Gazieva

Beilstein J. Org. Chem. 2023, 19, 1047–1054, doi:10.3762/bjoc.19.80

• carbonyl groups of the urea fragment are observed (Figure 4). Values of spin–spin interaction constants 3JCH equal to 5.3–6.0 Hz indicate the cis-orientation of the vinyl proton and the carbonyl (for 4a, blue) or the carboxyl group (for 5a, red) relative to the double bond [24][25][26]. The values of spin

• –spin interaction constants of other doublets (2JCH = 1.3–1.5 Hz) indicate the position of the carboxyl (for 4a, red) or carbonyl (for 5a, blue) groups through two bonds relative to the olefinic proton. The structure of compound 5a was additionally confirmed by X-ray structural analysis data (Figure 5

Chemical syntheses and salient features of azulene-containing homo- and copolymers

• Vijayendra S. Shetti

Beilstein J. Org. Chem. 2021, 17, 2164–2185, doi:10.3762/bjoc.17.139

• better stabilization of cation radicals, di-, and polycations by the unique dipolar nature of azulene, and in the case of iodine doping, it was attributed to the strengthened spin–spin interaction arising due to a high radical concentration. Recently, it was also established that the water-dispersible

Synthesis of ([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)phosphonates and their benzo derivatives via 5-exo-dig cyclization

• Aleksandr S. Krylov,
• Artem A. Petrosian,
• Julia L. Piterskaya,
• Nataly I. Svintsitskaya and
• Albina V. Dogadina

Beilstein J. Org. Chem. 2019, 15, 1563–1568, doi:10.3762/bjoc.15.159

• of spin–spin interaction with the phosphorus nucleus at 23.43–28.99 ppm (1JСР = 143 Hz) and 53.5–72.1 ppm (2JCP = 7 Hz), respectively. In addition, the structure of phosphonate 14b was unambiguously proved by single crystal X-ray diffraction analysis. Probably, the reaction proceeds through the

Different reactivity of phosphorylallenes under the action of Brønsted or Lewis acids: a crucial role of involvement of the P=O group in intra- or intermolecular interactions at the formation of cationic intermediates

• Stanislav V. Lozovskiy,
• Alexander Yu. Ivanov and
• Aleksander V. Vasilyev

Beilstein J. Org. Chem. 2019, 15, 1491–1504, doi:10.3762/bjoc.15.151

• determined on the basis of the observed values of the spin–spin interaction constants for vinyl protons (13–14 Hz for cis-isomers and 17–18 Hz for trans-isomers), and using H,H-NOESY correlations for Z-11a (see Supporting Information File 1). Having these conditions for hydroarylation of allene 1a in hand

• chromatography, for instance, compounds E-11m and Z-11m (Table 3, entry 9 and Supporting Information File 1). The E/Z-stereochemistry of compounds 11 was determined on the basis of the values of spin–spin interaction constants of vinyl protons, which were 13–14 Hz for Z-isomers and 17–18 Hz for E-isomers (see

• E1 into E2 and E4 in TfOH at room temperature. NMR spectra of starting allene 1a (black) and its complex with 1 equivalent of AlCl3 13 (red) in CD2Cl2 at room temperature: (a) 1H NMR, (b) 13C NMR (selected signals, doublets due to 13C–31P spin–spin interaction), (c) 31P NMR. Visualization of LUMO

Generation of 1,2-oxathiolium ions from (arysulfonyl)- and (arylsulfinyl)allenes in Brønsted acids. NMR and DFT study of these cations and their reactions

• Stanislav V. Lozovskiy,
• Alexander Yu. Ivanov,
• Olesya V. Khoroshilova and
• Aleksander V. Vasilyev

Beilstein J. Org. Chem. 2018, 14, 2897–2906, doi:10.3762/bjoc.14.268

• assignment of the cis-configuration of the ArSO2 group and the C3-substituent in compounds 3 and 4 was based on the low spin–spin interaction constant of 8.0–11.8 Hz between the vinyl protons in the 1H NMR spectrum (see Supporting Information File 1) and on comparison with the known trans-isomers of 3 [23

¹⁵N-Labelling and structure determination of adamantylated azolo-azines in solution

• Sergey L. Deev,
• Alexander S. Paramonov,
• Tatyana S. Shestakova,
• Igor A. Khalymbadzha,
• Oleg N. Chupakhin,
• Julia O. Subbotina,
• Oleg S. Eltsov,
• Pavel A. Slepukhin,
• Vladimir L. Rusinov,
• Alexander S. Arseniev and
• Zakhar O. Shenkarev

Beilstein J. Org. Chem. 2017, 13, 2535–2548, doi:10.3762/bjoc.13.250

• ‘negative’ information. In the majority of the cases, the absence of a detectable 13C-15N or 1H-15N spin–spin interaction indicates the remote localization of the adamantane substituent and labelled nitrogen of the heterocycle. The obtained results showed that the structural information provided by the 1H

Star-shaped tetrathiafulvalene oligomers towards the construction of conducting supramolecular assembly

• Masahiko Iyoda and
• Masashi Hasegawa

Beilstein J. Org. Chem. 2015, 11, 1596–1613, doi:10.3762/bjoc.11.175

• small-angle X-ray scattering (SAXS). ESR spectra of 48•+ and 483+ in CHCl3 at 23 °C showed 100% of spin for 48•+ and 33% of spin for 483+. Therefore, the spin–spin interaction in 48•+ is weak, whereas the spin–spin interaction in 483+ is strong. The monocation 48•+ClO4− easily formed a hexagonal fiber

Copper ion salts of arylthiotetrathiafulvalenes: synthesis, structure diversity and magnetic properties

• Longfei Ma,
• Jibin Sun,
• Xiaofeng Lu,
• Shangxi Zhang,
• Hui Qi,
• Lei Liu,
• Yongliang Shao and
• Xiangfeng Shao

Beilstein J. Org. Chem. 2015, 11, 850–859, doi:10.3762/bjoc.11.95

• longitudinal axis of 3, thus form a voidage to accommodate one [CuBr3·THF] as shown in Figure 2c. There are Br···S (3.59–3.62 Å) and Br···C contacts (3.44 Å) between the [CuBr3]− ion and molecule 3 in the D–A–D trimer. Consequently, the spin interaction between Cu(II) is expected, which would be mediated

• –Weiss law with C = 0.379 emu K mol−1 and θ = −4.6 K. As mentioned in the crystal structure section, two Cu(II) atoms in 5·Cu2Br6 are connected by two bromine bridges, which result in the strong spin interaction between Cu(II) atoms. The temperature-dependent magnetic susceptibility of 5·Cu2Br6 is shown

Pyrrolidine nucleotide analogs with a tunable conformation

• Lenka Poštová Slavětínská,
• Dominik Rejman and
• Radek Pohl

Beilstein J. Org. Chem. 2014, 10, 1967–1980, doi:10.3762/bjoc.10.205

• analysis, it was necessary to assign correctly the NMR signals of the individual conformers. We noticed that only one of the C-2’ or C-5’ signals in the particular rotamer is split in the 13C NMR spectrum due to 3J(C,P) spin–spin interaction. In harmony with the general dependence of the vicinal coupling

High-spin intermediates of the photolysis of 2,4,6-triazido-3-chloro-5-fluoropyridine

• Sergei V. Chapyshev,
• Denis V. Korchagin,
• Patrik Neuhaus and
• Wolfram Sander

Beilstein J. Org. Chem. 2013, 9, 733–742, doi:10.3762/bjoc.9.83

• data suggest that the dinitrene with EQ = 0.039 cm−1 can safely be assigned to dinitrene 16. The most realistic theoretical estimation of EQ in dinitrene 16 is obtained from PBE/DZ calculations of the spin–spin interaction parameter EQSS (Table 3). This fact indicates that the contribution of the spin