Search Results - "Pivina, Tatyana S."

New Method for Predicting the Enthalpy of Salt Formation by Khakimov, Dmitry V., Pivina, Tatyana S.

“…A new efficient method for calculating the enthalpies of salt formation is proposed. The method is based on a fundamentally new cocrystal model, consisting of…”
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Towards improving the characteristics of high-energy pyrazines and their N-oxides by Khakimov, Dmitry V., Pivina, Tatyana S.

“…Context Based on the methods of quantum chemistry and atom–atom potentials, the molecular and crystal structure of a number of high-energy pyrazines was…”
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Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics by Khakimov, Dmitry V., Zelenov, Victor P., Pivina, Tatyana S.

“…Simulation of crystal structures of series 1(2)‐R‐1(2)H‐[1,2,3]triazolo[4,5‐e][1,2,3,4]tetrazine 5,7‐dioxides, 1,5,7‐trioxides, 4,6‐dioxides and…”
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Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts by Khakimov, Dmitry V., Pivina, Tatyana S.

“…Context   In modern searches for the structure of high-energy-density compounds with high operational, detonation, and physicochemical characteristics, a…”
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Nitrodiaziridines: Unattainable yet, but Desired Energetic Materials by Khakimov, Dmitry V, Fershtat, Leonid L, Pivina, Tatyana S, Makhova, Nina N

“…Using quantum chemical methods and the original technique based on atom–atom potential methods, the molecular and crystal structure simulation of all possible…”
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Crystal Structure Prediction of Bifurazano[3,4‐b:3′,4′‐f][3′′,4′′‐d](BFFO) in the Experimentally Known Monohydrated and Proposed Anhydrous Forms by Khakimov, Dmitry V., Dzyabchenko, Alexandr V., Pivina, Tatyana S.

“…Bifurazano[3,4‐b:3′,4′‐f][3′′,4′′‐d]xacycloheptatriene (BFFO, C6N6O5) is perspective high‐energy‐density compound. The crystal structure was previously…”
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Calculated enthalpies of formation of 5,5’-bitetrazole salts by Khakimov, Dmitry V., Pivina, Tatyana S.

“…The enthalpies of formation were calculated for a number of bitetrazole salts using classical quantum chemistry methods and an improved method of isodesmic…”
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Base-induced transformations of ortho-nitrobenzylketones: intramolecular displacement of nitro group versus nitro-nitrite rearrangement by Filimonov, Sergey I., Chirkova, Zhanna V., Abramov, Igor G., Firgang, Sergey I., Stashina, Galina A., Strelenko, Yuri A., Khakimov, Dmitriy V., Pivina, Tatyana S., Samet, Alexander V., Suponitsky, Kyrill Yu

“…Reactions of 4-bromo-5-nitrophthalonitrile (BNPN) with enolates of alkyl 4-R-2,4-dioxobutanoates gave alkyl 3-acyl-5,6-dicyanobenzofuran-2-carboxylates,…”
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Metathesis of Azomethine Imines in Reaction of 6-aryl-1,5-Diazabicyclo[3.1.0]Hexanes with (Het)Arylidenemalononitriles by Pleshchev, Mikhail I., Petukhova, Vera Yu, Kuznetsov, Vladimir V., Khakimov, Dmitriy V., Pivina, Tatyana S., Struchkova, Marina I., Nelyubina, Yulia V., Makhova, Nina N.

“…Ring opening in 6-aryl-1,5-diazabicyclo[3.1.0]hexanes gives cyclic azomethine imines which are prone to exchange of arylidene moiety with…”
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Reaction of 1,2-Dialkyldiaziridines and 1,2,3-Trialkyldiaziridines with Methyl Propiolate in Ionic Liquids and in Organic Solvents by Petukhova, Vera Yu, Fershtat, Leonid L., Kachala, Vadim V., Kuznetsov, Vladimir V., Khakimov, Dmitriy V., Pivina, Tatyana S., Makhova, Nina N.

“…An interaction of 1,2‐dialkyldiaziridine and 1,2,3‐trialkyldiaziridine with methyl propiolate was studied both in organic solvent (MeCN, CH2Cl2, C6H6) and in…”
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Formation of unsymmetrical 1,4-dithiins from fused 1,2,3,4,5-pentathiepins: synthesis, structural, and computational study by Konstantinova, Lidia S., Amelichev, Stanislav A., Belyakov, Pavel A., Khakimov, Dmitry V., Pivina, Tatyana S., Lyssenko, Konstantin A., Rakitin, Oleg A.

“…Pentathiepinopyrroles reacted with methyl propiolate and triphenylphosphine to give regioselectively dithiinopyrroles in agreement with the electron…”
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Simulation of Ozone and Molecular Oxygen Oxidation of Dinitrogen Tetroxide to Nitric Anhydride by Khakimov, Dmitry V., Kuchurov, Ilya V., Fomenkov, Igor V., Pivina, Tatyana S., Zlotin, Sergei G., Tartakovsky, Vladimir A.

“…The oxidations of N2O4 to N2O5 with ozone or molecular oxygen were simulated using quantum chemistry (DFT) and computer modeling (Gaussian 98 program package)…”
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Enthalpies of Formation of Bistetrazole Dioxides in the Question: Computer Simulation for the Answer by Khakimov, Dmitry V., Fershtat, Leonid L., Pivina, Tatyana S.

“…The thermochemical characteristics of bistetrazole dioxide salts with 7 cations were calculated for various arrangements (1.1; 1.2, and 2.2) of N-oxide groups…”
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The tautomerism of imidazo[4,5-e]benzo[1,2-c,3,4-c] difuroxans: A quantum chemical and experimental study by Merkulova, Natalia L., Nesterov, Ivan D., Korolev, Vjacheslav L., Danilenko, Vitaliy M., Pivina, Tatyana S.

“…The tautomerism of imidazo[4,5-e]benzo[1,2-c; 3,4-c’]difuroxan in DMSO solution and in a water-acetonitrile system was studied experimentally using 1H, 13C NMR…”
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Structure and complexation energy of benzotrifuroxan–benzene molecular complex by Khakimov, Dmitry V., Nesterov, Ivan D., Pivina, Tatyana S.

“…[Display omitted] Based on a combination of quantum chemistry and atom–atom potentials methods, we developed a technique for modeling the structure and…”
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X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO by Baraboshkin, Nikita М., Zelenov, Victor P., Dzyabchenko, Alexandr V., Fedyanin, Ivan V., Pivina, Tatyana S.

“…X-ray study and computational modeling of [1,2,5]oxadiazole [3,4-e][1,2,3,4]tetrazine 4,6-dioxide (FTDO)–benzene (1 : 1) solvate structure have been carried…”
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Quantum-chemical study of the mechanism of aminomethylation of tetrazoles according to the elimination–addition scheme without preliminary formation of N-protonated azolium salts by Belen’kii, Leonid I., Radzhabov, Maxim R., Pivina, Tatyana S.

“…[Display omitted] Based on analysis of quantum chemical DFT/B3LYP/6-31G(d) calculations results, thermodynamic characteristics of electrophilic…”
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Synthesis of pyridinium ylides and simulation of their 1,3-dipolar cycloaddition mechanism by Radzhabov, Maxim R., Tsyganov, Dmitriy V., Pivina, Tatyana S., Krayushkin, Mikhail M., Seeboth, Nicolas, Ivanov, Sergey, Salit, Anne-Frédérique

“…[Display omitted] Synthesis of some pyridinium ylides with different 4-R-phenyl substituents (R = H, MeO, Me, NO2, F) has been performed. Quantum-chemical…”
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Diaminofuroxan: Synthetic Approaches and Computer-Aided Study of Thermodynamic Stability by Makhova, Nina N., Ovchinnikov, Igor V., Kulikov, Alexandr S., Khakimov, Dmitriy V., Molchanova, Marina S., Pivina, Tatyana S.

“…Different approaches to synthesize diaminofuroxan are presented herein. Mathematical and quantum chemical methods were used to study the possible reasons for…”
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Synthesis and Calculation of Properties of N-Difluoroaminoazoles, the Novel Type of Energetic Materials by Dalinger, Igor L., Vinogradov, Vasilii M., Shevelev, Sv'yatoslav A., Kuz'min, Vladimir S., Arnautova, Elena A., Pivina, Tat'yana S.

“…A novel class of energetic materials, N‐difluoroaminonitroazoles was synthesized. One molecule of these compounds contains simultaneously a nitro group and…”
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