The structure and composition of many-electron molecular systems were analysed by nuclear magnetic resonance (NMR) spectra obtained from hydrogen and carbon atom nuclei, NMR1H and 13C. In some cases, quantum chemical calculations were carried out. In addition to 1N and 13C, NMR spectra from other nuclei were also used. The spatial and electronic structure of molecules of various classes containing heteroatoms (nitrogen, oxygen, sulphur, silicon and phosphorus), as well as various functional groups, were studied. A series of papers deal with coordination compounds (diamagnetic and paramagnetic), as well as complex compounds of a donor-acceptor type. Parameter domains of NMR spectra - chemical shifts and spin-spin interaction constants - were determined, including the values of long-range spin-spin interaction constants characteristic of the azole cycle and well-known functional groups that make up substituted imidazoles and pyrazoles. It was shown that the indicated parameters can be used to establish the spatial and electronic structure of newly synthesized compounds containing an azole heterocycle. The study involved the analysis of NMR spectra 1H and 13C of solutions of 1-vinylimidazole complexes with manganese, cobalt, nickel and copper chlorides, as well as with organylhalogenostannanes (C2H5)3SnX. In a solution of paramagnetic complexes of 1-vinylimidazole with chlorides of elements of the first transition group, the coordinating atom proved to have an octahedral environment, with four ligand molecules occupying the equatorial position. The structure of the diamagnetic complexes of this azole with organylhalogenostannanes is a trigonal bipyramid. A method for studying molecular structures based on NMR in paramagnetic systems is proposed. Examples (derivatives of 1-substituted azoles) of using NMR spectra modified by ultrafine interaction for solving various problems related to the structure and intramolecular dynamics of many-electron systems are provided.

The high-resolution 1H and 13C NMR spectra (CHCl3 solution) of sterically non-rigid heterospin complexes CoL2, CoL2-dipy, and CoL2-phen (where L is 4-(3′,3′,3′-trifluoro-2′-oxopropylidene)-2,2,5,5-tetramethyl-3-imidazolidine-1-oxyl) have been studied. The specific of the NMR phenomenon in paramagnetic systems is briefly analyzed. It is shown that the NMR spectra modified by hyperfine coupling can be successfully employed for investigation of the complexation processes. In accordance with the common protocols, the 1H and 13C NMR signals are assigned using the information on 13С – 1Н spin-spin coupling. In addition, the preliminarily recorded 1H and 13C NMR spectra of radical L are also used in the work.The temperature dependences of 1H and 13C paramagnetic shifts in the complexes under study have been obtained. A fundamental feature of these dependences is that they obey to the Curie law in a fairly wide temperature range (up to 100 °C). This observation can be used to control intramolecular processes of sterically nonrigid heterosystems in solutions.

Paramagnetic complexes of hydrometallatranes with Co2+ and Ni2+ were studied by high-resolution 1H and 13C NMR spectroscopy. The paramagnetic shifts of the signals in the 1H NMR spectra by ∼100 ppm downfield with respect to their position in the spectra of uncoordinated ligands were observed. A similar upfield shift by ∼400 ppm was observed in the 13C NMR spectra. Analysis showed that paramagnetic shifts are caused by the contact hyperfine or electron-nucleus interactions between the unpaired electrons and the resonating nuclei of the ligand molecules. It was found that the preferred tridentate N,O,O-state of the ligand (triethanolamine) in aqueous solutions is accompanied by the intraligand exchange, in which two out of three oxygen centers compete for coordination. Triethanolamine was found to undergo substitution with 1-methylimidazole under mild conditions with the formation of complexes of the composition M(MIm)4X2 (M = Co, Ni; X = Cl, AcO). This causes a paramagnetic shift of the signals in the 13C NMR spectra as a result of the hyperfine interaction of the MIm nuclei with the unpaired spins of the coordinating ion.

In the paper, the possible application of the generalized Rayleigh equation for description of intramolecular periodic transformations, including valence tautomerism occurring in molecular multi-electron systems is discussed. This possibility is based on the fact that such a transformation is associated with a self-oscillating process, the parameters of which are selected using Prigogine - Lefever model. Such a self-oscillatory process is nothing but the periodic overcoming of the energy barrier separating the states between which the transitions take place. These states can be realized for molecular systems, the behavior of which at the level of the macroworld is connected with the manifestation of nonlinearity of intramolecular processes. Owing to such features of the structure and dynamics of a molecular, nonlinearities become possible that ensures periodicity in the change of a parameter characterizing behavior of the system. A qualitative analysis of the coefficient before the second term of the generalized Rayleigh equation shows that the oscillations can be stable in time with quite real energy barriers inherent in intramolecular motions. It is shown that coordination compounds containing atoms with unfilled 3d-, 4f- and 5f- shells can be used for this purpose.

Complexes of triethanolamin with ZnCl 2 and CdCl 2 were studied using the methods of quantum chemistry and NMR spectroscopy. Triethanolamine complexes are prone to ligand exchange, which make them suitable as metal transporters. Therefore, research into the biological action of such compounds is of particular importance. 1 H and 13 C NMR spectra were recorded using a Bruker DPX250 pulsed spectrometer operated at 298 K. Non-empirical quantum-chemical calculations were performed by the B3LYP method using the Gaussian 09 software package. Changes in the chemical shifts and spin-spin coupling constants during the formation of triethanolamine complexes with heavy metals were studied. The obtained experimental data indicate that changes in the NMR spectrum shifts are accompanied by an increase in the spinspin coupling constants, with the 1 J(C, H) constants of the methylene group associated with nitrogen being the most significant. On the basis of the conducted NMR spectrum analysis, the authors propose a scheme for describing the structure and intermolecular dynamics of the complexes under study. In order to elucidate the observed changes in the NMR spectra of triethanolamine in the process of complex formation, a series of quantum-chemical calculations was carried out. Three states corresponding to mono-, bi- and tricyclic structures were taken into account. According to the obtained theoretical and experimental results, the complexes under study are characterized by intermolecular metabolic processes that lead to the averaging of NMR signals from various compounds existing in the solution. For triethanolamine complexes with CdCl 2 , the existence of bi- and tricyclic forms is equally probable. For triethanolamine complexes with ZnCl 2 , the tricyclic form seems to be more beneficial.

The works that have been devoted to the topic of quantum computer design have been examined. The main issues surrounding the development of a quantum computer are explored. The “up to bottom” concept has been presented and supported as a fundamentally novel way to solve the problem of building a really quantum computer. The technique can be accomplished by using nanotriggers made of two-dimensional materials, such as graphene, to visualise the quantum states of qubits in advance. This refers to the visualisation (materialisation) of all states, including entangled states, which primarily determine the quantum computer's theoretically large mathematical resource. The proposal is for an electronic device block diagram based on “a priory” quantum states of q-bits. It is demonstrated that each realised (visualised) Shor's cell should correspond to an element of the electronic system for the execution of quantum computation procedures. A block containing at least 1010 nanotriggers that act as q-bits in quantum computation and are generated using graphene nanoribbons and controlled by a specific element is included in the device. The latter is a self-organizing quantum dot with two essentially different magnetic states. This quantum dot is made from a compound whose molecules are distinguished by intramolular rearrangement. Nanotriggers are used to create reversible logic gates or blocks. Three triggers are included in each gate to perform logical operations. The offered device is an additional electronic unit implanted in a digital computer that allows the computational process to be implemented in accordance with the requirements of quantum physics.

: Complexes of triethanolamin with ZnCl 2 and CdCl 2 were studied using the methods of quantum chemistry and NMR spectroscopy. Triethanolamine complexes are prone to ligand exchange, which make them suitable as metal transporters. Therefore, research into the biological action of such compounds is of particular importance. 1 H and 13 C NMR spectra were recorded using a Bruker DPX250 pulsed spectrometer operated at 298 K. Non-empirical quantum-chemical calculations were performed by the B3LYP method using the Gaussian 09 software package. Changes in the chemical shifts and spin-spin coupling constants during the formation of triethanolamine complexes with heavy metals were studied. The obtained experimental data indicate that changes in the NMR spectrum shifts are accompanied by an increase in the spin-spin coupling constants, with the 1 J(C, H) constants of the methylene group associated with nitrogen being the most significant. On the basis of the conducted NMR spectrum analysis, the authors propose a scheme for describing the structure and intermolecular dynamics of the complexes under study. In order to elucidate the observed changes in the NMR spectra of triethanolamine in the process of complex formation, a series of quantum-chemical calculations was carried out. Three states corresponding to mono-, bi- and tricyclic structures were taken into account. According to the obtained theoretical and experimental results, the complexes under study are characterized by intermolecular metabolic processes that lead to the averaging of NMR sig-nals from various compounds existing in the solution. For triethanolamine complexes with CdCl 2 , the existence of bi- and tricyclic forms is equally probable. For triethanolamine complexes with ZnCl 2 , the tricyclic form seems to be more beneficial.

: This paper provides an overview of the features specific to the nuclear magnetic resonance (NMR) of paramagnetic molecules. These features can be attributed to the hyperfine or electronic coupling between unpaired electrons, which are localised on the coordinating ion, and resonant nuclei. That leads both to the paramagnetic broadening and to the paramagnetic shifts (contact and pseudo-contact ones) of resonance lines in the NMR spectra. A contact shift is observed when the probability of an unpaired electron location in the place of a resonant nucleus differs from zero. Therefore, these shifts constitute a source of information on the nature of the metal-ligand bond as well as on the ligand electronic structure. Pseudo-contact shifts characterise the spatial structure of the molecule, thus being important for solving various structural problems. This paper covers pioneering works describing the specifics of the NMR spectra transformed by adding paramagnetic complexes of iron-group elements on the example of cobalt and nickel complexes, as well as complexes of rare-earth elements on the example of europium. We present main features of the paramagnetic additives method, allowing resolution of difficulties associated with large paramagnetic broadening of resonance lines in high-resolution NMR spectra. Of iron-group elements, a paramagnetic ion Co 2+ is shown to be an effective shift reagent. In some cases, a Ni 2+ ion may also be used for this purpose. The paper covers conditions for recording the NMR spectra of samples containing paramagnetic additives; solvents used for this purpose; as well as temperature variations of the studied samples in the context of resonance signal detection.

The NMR spectra of 1-vinylimidazole, transformed by the additives of paramagnetic complexes of manganese, cobalt, nickel and copper chlorides with this azole, have been studied. It is shown that the coordination atom in a solution has octahedral surrounding, four ligand molecules being located in the equatorial position. The nature of hyperfine coupling in the above complexes is evaluated by comparison of the experimental constants of hyperfine coupling with theoretically calculated spin densities of unpaired electrons on s-orbitals in the vinylpyrrole radical, which is isostructural to the molecule of 1-vinylimidazole. It is found that in the complexes of cobalt, nickel and copper, the molecules of 1-vinylimidazole are coordinated to the central ion by the pyridine N-3 atom. Therefore, paramagnetic shifts observed for the specified complexes are mainly caused by unpaired spin density delocalized in \( \sigma \)- system of the ligand molecule. Notably, in the paramagnetic complex of manganese, hyperfine coupling is transferred both through \( \sigma \)- and \( \pi \)- systems of the 1-vinylimidazole molecule. Localization of the unpaired spin density is due to the fact that molecules of this azole can also be coordinated by the pyrrole N-1 atom at a certain range of temperatures. In its turn, the specified possibility is explained by non-planar structure of a heterocycle in 1-vinylimidazole.

Проведено краткое обсуждение значимости психрометрических показателей -группы физических величин, описывающих состояние атмосферы при проведении различных видов наблюдений, в частности в процессе приземных метеорологических наблюдений в непосредственной близости от поверхности земли.Сделан вывод о необходимости расширения ассортимента существующих программных продуктов для ЭВМ с целью повышения качества метеорологических измерений.Разработан программный модуль расчета психрометрических показателей высокой точности для автоматизированной системы обработки и формирования метеорологической информации.Назначение указанного модуля -расчет психрометрических таблиц

Cationic acetylacetonate bis(secondary amine) palladium (II) complexes were synthesized by nitrile substitution of [Pd(acac)(MeCN)(2)][BF4] with L (L = morpholine, diethylamine, dibutylamine, dioctylamine) which yielded [Pd(acac)(L)(2)][BF4] as a mononuclear species with chelating acac ligand. An X-ray diffraction, NMR, IR and DFT study of [Pd(acac){morpholine}(2)[BF4] establishes the presence of hydrogen bonding between the morpholine ligand and [BF4](-) anion. Crystallographic defects in the crystal and presence of pseudocrystalline structure in solution of [Pd(acac){morpholine}(2)][BF4] were assumed to explain IR spectra features. Preliminary investigations into the polymerization of norbornene, dimerization of styrene, and telomerization of 1,3-butadiene with diethylamine were performed. (C) 2016 Elsevier B.V. All rights reserved.

The paper describes the content of a set of textbooks entitled "Modern Physics" consisting of three monographs, which cover the main advancements of physics approximately for last fifty – sixty years (since the middle of the twentieth century). The first textbook contains ten chapters. The second book includes five chapters. In the third book, consisting of three parts, physical foundations of nanotechnologies are discussed. The textbooks are written on the basis of the material, which is selected from various sources (reviews, monographs). The authors mainly discuss the papers published in "Advancements of physical sciences" journal. The total volume of three books is about eighty printed pages. Justification of the significance of the work is also provided. In this line, it is noted that rapid growth of scientific information and ever-strengthening integration of various branches of science lead to the problems of methodological character, which solution is connected with publication of course books. It is also underlined that since the middle of the twentieth century, a number of new branches of physics, including the nonlinear optics, physics of open systems, quantum information, molecular structure and dynamics, has been developed. There is rather extensive scientific literature related to branches of physics. These are mainly original papers and reviews published in specialized journals. However, as a rule, this literature is intended for experts. As for training materials, they are almost absent. Keywords: modern physics; condensed state; nanomaterials.

The peculiarities of nuclear spin relaxation in the paramagnetic systems have been analyzed taking into account the exchange processes. The analysis is based on the modified Solomon-Bloembergen equations. In this line, the conditions of detecting of the NMR signals of samples are discussed depending on resonance frequency of the NMR spectrometer and characteristic relaxation time. On this basis, (1)H NMR spectra of cobalt semiquinolate complex have been analyzed. It has been shown that the satellite signals observed in the spectrum are caused by hyperfine coupling of the tert-butyl group protons with α and β states (localized on pz orbital of the aromatic carbon) of unpaired electron spin. The relaxation process of the resonance protons is controlled by paramagnetic dipole-dipole coupling. The contact hyperfine coupling does not contribute to the paramagnetic broadening. A mechanism involving paramagnetic molecular structures, which are responsible for intramolecular exchange processes in the cobalt semiquinolate complex, is given.

New acetylacetonate bis(aniline) palladium (II) complexes were synthesized by nitrile substitution of [Pd(acac)(MeCN)2]BF4 with L (L=o-toluidine, p-toluidine, 2,6-dimethylaniline, 2,6-diisopropylaniline) which yielded [Pd(acac)(L)2]BF4 as a mononuclear species with chelating acac ligand. Preliminary investigations into the polymerization of norbornene in the presence of BF3·OEt2 were performed. An X-ray diffraction study of [Pd(acac){NH2(2,6-Me2C6H3)}2]BF4 establishes the presence of hydrogen bonding between the 2,6-dimethylaniline ligand and [BF4]− anion.

The H-1, C-13, N-15, and Cd-111 NMR spectra of a series of metallated alkanol ammonium ionic liquids (MAIL) series [n N(CH2CH2OH)(3)M](+) center dot mX(-), where M = Cd, Mg, Zn, Fe, Rh; X = Cl, OOCCH3, obtained in a wide range of temperatures of the studied samples, have been analyzed. It is found that, under biomimetic conditions (H2O, 25 degrees C), the compounds studied exist as mono- bi- and the tricyclic structures, which are in equilibrium. Shift of the equilibrium depends upon nature of a metal and effects all the parameters of the NMR spectra. Peculiarities of ligand exchange, typical for the studied compounds, have been studied in a wide range of temperatures. It is found that the NMR data can be used to control structure of the compounds formed in the course of synthesis. (C) 2015 Elsevier B.V. All rights reserved.

In the present work, a previously reported idea has been further developed. The idea is based on the earlier proposed visualization of Shor’s states. Therefore, the paper deals with some ideas of quantum physics, which constitute the basis of a set of the quantum objects, employed as q–bits, their possible structure and composition being disclosed. Quantum limit is implemented in cases where the characteristic of the quantum length defined by the de Broglie wavelength is equal to or lower than the physical size of the object. It is this condition should somehow be reflected in the composition and structure of the kantovyh Islands, which should serve as qubits. In other words, in the technological sense of dimensional quantum effects in this particular case, it is necessary to understand both the need for such facilities in the process of materializing States Shore, which would match the size (dimensions) of individual quantum islet and a critical length, describing it (the island) structure and (or) property. Also, necessary operations, performance of which at the technological level will allow for electronic unit to organize quantum computation procedure, are analyzed. It is shown that if operations with matrixes are used, the process of quantum computation can take reasonable amount of time.

[Pd(acac)(MeCN)2]BF4 has been observed to catalyze selective substituted styrene dimerization and addition norbornene polymerization.

According to the 1 Н, 13 С, and 15 N NMR spectral data, metallated alkanolammonium ionic liquids exist as equilibrium of mono-, bi-, and tricyclic structures under the biomimetic conditions (Н 2 О, 25 °C). The equilibrium shift depends on the metal nature and affects the change of all parameters in the NMR spectra.

In the present paper, the peculiarities of NMR phenomenon in paramagnetic systems are reported. Specifics of detection of high-resolution NMR spectra transformed by superfine interaction are discussed. Concrete examples illustrate the modern possibilities of NMR application for the study of structure and dynamics of the molecular (multielectron) systems.