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Pyrrole and Pyrimidine Derivatives as Possible Electron Donors for Colored Charge-Transfer Complexes with a Weakly Electrophilic Energetic Material,FOX-7:A Theoretical Study

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火炸药学报 2023年第5期46卷 390-398,I0002-I0008页

作者： Sergey V.Bondarchuk Department of Chemistry and Nanomaterials Science Bogdan Khmelnitsky Cherkasy National Universityblvd.Shevchenko 8118031 CherkasyUkraine

A number of electron-rich heterocycles are studied as potential reagents for visual colorimetric detection of FOX-7 due to colored charge-transfer complexes *** obtained results suggest that pyrrole and pyrimidine derivatives can form such complexes playing the role of electron donors despite a low electrophilicity of *** functional theory calculations,as well as quantum theory of atoms in molecules analysis,suggest stacking binding mode as the most preferable one with the binding energy of about 21-36 kJ/*** the complexes demonstrate a clear single charge-transfer absorption band in the visible region and the expected colors of the complexes are varying from violet and blue to red and *** calculations of the crystalline state of the studied complexes indicate high lattice energies,which are higher than that of pure FOX-7 and are close to the recently reported hydrogen-bonded complex of FOX-7 with 1,*** analysis of the studied charge-transfer complexes using properties based on density difference grids clearly suggests the acceptor role of FOX-7 in the *** analysis can be effectively applied to identify the nature of other possible complexes of FOX-7,in which its role is unclear because of the specific reactivity,namely,both weak electrophilic and nucleophilic properties at the same time.

关键词： FOX-7 charge-transfer colorimetric analysis detection of explosives quantum-chemical calculation

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Mechanism of the Initial Stage of Thermal Decomposition of Nitroguanidine

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火炸药学报 2023年第1期46卷 31-40页

作者： Boris E.Krisyuk Danila A.Markin Timofey M.Sypko Viktor V.Zakharov Nikita V.Chukanov Boris L.Korsunskiy Federal Research Center of Problems of chemical Physics and Medicinal Chemistry Russian Academy of Sciences142432prosp.Academician Semenov1ChernogolovkaMoscow RegionRussia Plekhanov Russian University of Economics Department of Chemistry and Physics36 Stremyanny laneMoscow 117997Russia Lomonosov Moscow State University Faculty of Fundamental Physical and Chemical engineeringGSP-11 Leninskie Goryp.51Moscow 119991Russia N.N.Semenov Federal Research Center for chemical Physics Russian Academy of Science 4 Kosygina StreetBuilding 1Moscow 119991Russia

A theoretical and experimental study of the thermal decomposition of nitroguanidine(NQ) has been carried out. Various thermolysis channels were studied by quantum chemistry methods at the CCSD(or DLPNO-CCSD) level using the aug-cc-pVDZ basis set. It is shown that the lowest activation enthalpies(170-180kJ/mol) are characteristic of the reactions of NO2abstraction from the initial NQ and the reaction channel with the transfer of oxygen from the nitro group to carbon in the limiting stage. Additionally, the thermolysis of NQ was studied experimentally in a nonisothermal mode with heating rates from 1 to 10K/min. In these experiments, the weight loss of the sample, thermal effects, and mass spectra of the products were recorded. An analysis of the experimental data confirmed the results of a theoretical study of the mechanism of thermal decomposition of NQ. The main thermolysis products are N2O, HNCO, NH3, and NO2, which fully corresponds to quantum chemical calculations.

关键词： primary thermolysis steps quantum-chemical calculation mass spectrometry DSC TG

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Electronic Structure of the Charge Transfer Complex (PH_3)_2Pt·C_(60)

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Chinese Science Bulletin 1994年第3期39卷 218-222页

作者：鲁崇贤叶学其严继民 Beijing Institute of chemical Technology Beijing 100029 PRC Graduate School Academia Sinica Beijing 100039 PRC Institute of Chemistry Academia Sinica Beijing 100080 PRC

C60 is the third form of elementary C, which was discovered in recent *** C60, each C atom links with three adjacent C atoms in terms of sp2-like hybridorbitals, in which there are two long bonds and one short bond. At present, sincemacro-quantity of C60 is able to be produced with simple method, interest instudy on C60 shifts to its chemical properties from the structure. （P（C6H5）3）2Ptand C60 themselves are stable valence-saturated molecules, however, they can form sta-ble complexes through the charge transfer, in which （P（C6H5）3）2 Pt is complexed

关键词： (PH3)2 ·C60 charge transfer complex electronic structure quantum-chemical calculation

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