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81.
Margarita A. Epishina Alexander S. Kulikov Leonid L. Fershtat 《Molecules (Basel, Switzerland)》2022,27(8)
A series of novel 1,4-dihydrobenzo[1,2,4][e]triazines bearing an acetyl or ester moiety as a functional group at the C(3) atom of the 1,2,4-triazine ring were synthesized. The synthetic protocol is based on an oxidative cyclization of functionally substituted amidrazones in the presence of DBU and Pd/C. It was found that the developed approach is suitable for the preparation of 1,4-dihydrobenzo[e][1,2,4]triazines, but the corresponding Blatter radicals were isolated only in few cases. In addition, a previously unknown dihydrobenzo[e][1,2,4]triazolo[3,4-c][1,2,4]triazine tricyclic open-shell derivative was prepared. Studies of thermal behavior of the synthesized 1,4-dihydrobenzo[1,2,4][e]triazines revealed their high thermal stability (up to 240–250 °C), which enables their application potential as components of functional organic materials. 相似文献
82.
Dr. Ines E. Collings Dr. Elena Bykova Dr. Maxim Bykov Dr. Sylvain Petitgirard Dr. Michael Hanfland Dr. Damian Paliwoda Prof. Leonid Dubrovinsky Prof. Natalia Dubrovinskaia 《Chemphyschem》2016,17(21):3369-3372
The incorporation of noble gas atoms, in particular neon, into the pores of network structures is very challenging due to the weak interactions they experience with the network solid. Using high‐pressure single‐crystal X‐ray diffraction, we demonstrate that neon atoms enter into the extended network of ammonium metal formates, thus forming compounds Nex[NH4][M(HCOO)3]. This phenomenon modifies the compressional and structural behaviours of the ammonium metal formates under pressure. The neon atoms can be clearly localised within the centre of [M(HCOO)3]5 cages and the total saturation of this site is achieved after ~1.5 GPa. We find that by using argon as the pressure‐transmitting medium, the inclusion inside [NH4][M(HCOO)3] is inhibited due to the larger size of the argon. This study illustrates the size selectivity of [NH4][M(HCOO)3] compounds between neon and argon insertion under pressure, and the effect of inclusion on the high‐pressure behaviour of neon‐bearing ammonium metal formates. 相似文献
83.
Dr. Dominique Laniel Dr. Florian Trybel Dr. Adrien Néri Yuqing Yin Andrey Aslandukov Dr. Timofey Fedotenko Saiana Khandarkhaeva Dr. Ferenc Tasnádi Dr. Stella Chariton Dr. Carlotta Giacobbe Dr. Eleanor Lawrence Bright Dr. Michael Hanfland Dr. Vitali Prakapenka Prof. Dr. Wolfgang Schnick Prof. Dr. Igor A. Abrikosov Prof. Dr. Leonid Dubrovinsky Prof. Dr. Natalia Dubrovinskaia 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(62):e202201998
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. These properties mainly rely on maximizing the number of strong covalent bonds, with crosslinked XN6 octahedra frameworks being particularly attractive. In this study, the phosphorus–nitrogen system was studied up to 137 GPa in laser-heated diamond anvil cells, and three previously unobserved phases were synthesized and characterized by single-crystal X-ray diffraction, Raman spectroscopy measurements and density functional theory calculations. δ-P3N5 and PN2 were found to form at 72 and 134 GPa, respectively, and both feature dense 3D networks of the so far elusive PN6 units. The two compounds are ultra-incompressible, having a bulk modulus of K0=322 GPa for δ-P3N5 and 339 GPa for PN2. Upon decompression below 7 GPa, δ-P3N5 undergoes a transformation into a novel α′-P3N5 solid, stable at ambient conditions, that has a unique structure type based on PN4 tetrahedra. The formation of α′-P3N5 underlines that a phase space otherwise inaccessible can be explored through materials formed under high pressure. 相似文献
84.
Oleksandr Kramar Yuriy Skorenkyy Leonid Didukh Yuriy Dovhopyaty 《Molecular Crystals and Liquid Crystals》2018,671(1):55-66
AbstractPhenomenon of ferromagnetic ordering was for a long time associated exclusively with transition metal and rare-earth compounds. Nowadays this view is challenged by growing evidence that in molecular carbon-based systems the ferromagnetic alignment of spins can be observed as well. We have developed a microscopical model of a fulleride electronic subsystem taking into account triple orbital degeneracy of energy states within the configurational-operator approach. Using the Green function method the energy spectrum of the model has been calculated. Conditions for the ferromagnetic state stabilization have been determined. Static electrical conductivity and effective masses of current carriers in the system with orbitally degenerated energy band have been obtained. In the ground state and for low temperatures at different forms of unperturbed density of electronic states the concentration dependences of transport characteristics for less-then-half-filled lower quasiparticle subband have been calculated. 相似文献
85.
Catalytic conversion of carbohydrates into value-added products and platform chemicals became a trend in recent years. Microwave activation used in the processes of carbohydrate conversion coupled with the proper choice of catalysts makes it possible to enhance dramatically the efficiency and sometimes the selectivity of catalysts. This mini-review presents a brief literature survey related to state-of-the-art methods developed recently by the world research community to solve the problem of rational conversion of carbohydrates, mostly produced from natural resources and wastes (forestry and agriculture wastes) including production of hydrogen, synthesis gas, furanics, and alcohols. The focus is made on microwave technologies used for processing carbohydrates. Of particular interest is the use of heterogeneous catalysts and hybrid materials in processing carbohydrates. 相似文献
86.
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88.
Leonid Kikot Alexander Lyapunov Tatiana Bogaschenko Sergey Smola Catherine Kulygina 《合成通讯》2013,43(4):478-484
A new facile synthetic route to benzils containing fragments of 12-crown-4, 15-crown-5, and 18-crown-6 by oxidation of corresponding stilbenes was developed. The first representative of a new family of fluorescent sensors was obtained by reaction of bis(15-crown-5)benzil with o-phenylenediamine. The latter exhibits great fluorescence enhancement upon association with K+ and Rb+ compared to Na+ and Cs+. 相似文献
89.
Yury Yu. Rusakov Leonid B. Krivdin Valentina M. Nosova Alexander V. Kisin Valentin G. Lakhtin 《Magnetic resonance in chemistry : MRC》2012,50(10):665-671
The calculations of geminal and vicinal 29Si–1H spin–spin coupling constants across double bond in 15 alkenylmethylsilanes and alkenylchlorosilanes were carried out at the second‐order polarization propagator approach level in a good agreement with experiment. Two structural trends, namely, (i) the geometry of the coupling pathway and (ii) the effect of the electrowithdrawing substituent, have been interpreted in terms of the natural J‐coupling analysis within the framework of the natural bond orbital approach. Thus, the marked difference between cisoidal and transoidal 29Si–1H spin–spin coupling constants across double bond was accounted for the delocalization contributions including bonding and antibonding Si–C and C–H orbitals, whereas the chlorine effect was explained in terms of the steric contributions including bonding Si–Cl orbitals. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
90.
Normal halogen dependence of 13C NMR chemical shifts of halogenomethanes revisited at the four‐component relativistic level
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Dmitry O. Samultsev Yury Yu. Rusakov Leonid B. Krivdin 《Magnetic resonance in chemistry : MRC》2016,54(10):787-792
The ‘Normal Halogen Dependence’ of 13C NMR chemical shifts in the series of halogenomethanes is revisited at the four‐component relativistic level. Calculations of 13C NMR chemical shifts of 70 halogenomethanes have been carried out at the density functional theory (DFT) and MP2 levels with taking into account relativistic effects using the four‐component relativistic theory of Dirac‐Coulomb within the different computational methods (4RPA, 4OPW91) and hybrid computational schemes (MP2 + 4RPA, MP2 + 4OPW91). The most efficient computational protocols are derived for practical purposes. Relativistic shielding effect reaches as much as several hundreds of ppm for heavy halogenomethanes, and to account for this effect in comparison with experiment at the qualitative level, relativistic Dyall's basis sets of triple‐zeta quality or higher are to be used within the framework of the four‐component relativistic theory taking into account solvent effects. Relativistic geometrical optimization (as compared with the non‐relativistic level) is essential for the molecules containing at least two iodines at one carbon atom. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献