Theoretical study on mechanism of decomposition reaction of 1,2,4-triazole derivatives

2021 ◽  
Author(s):  
Renyi Wang ◽  
Suqin Zhou ◽  
Jin Li ◽  
Chenhong Xu ◽  
YanLi Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Decomposition Reaction ◽  
Triazole Derivatives ◽  
Mechanism Of Decomposition

Reaction mechanism of the cation radicals of thymine and thymine derivatives in aqueous solution: A theoretical study

2017 ◽  
Vol 16 (08) ◽  
pp. 1750070
Author(s):  
Lidan Wu ◽  
Xiaoyan Meng ◽  
Xuejun Wang ◽  
Leshu Yu ◽  
Siyan Peng ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Decomposition Reaction ◽  
Basic Solution ◽  
Neutral Solution ◽  
Subsequent Reaction ◽  
Methyl Group ◽  
Cation Radicals ◽  
Theoretical Support

Mechanisms of decomposition reaction of thymine cation radicals (T[Formula: see text]), 1-methyl substituted T[Formula: see text] (1-MeT[Formula: see text]), and 1,3-dimethyl substituted T[Formula: see text] (1,3-Me2T[Formula: see text]) generated by ionizing radiation or one-electron oxidation to thymine, 1-methylthymine and 1,3-dimethylthymine in aqueous solution have been investigated by theoretical calculations. Seven reaction paths including H2O or OH[Formula: see text] addition, and deprotonation were considered. The most likely reaction for T[Formula: see text] decomposition is N1 deprotonation forming T(-N1H)[Formula: see text]. When N1 hydrogen is replaced by methyl, T[Formula: see text] would deprotonate from C5 methyl group generating 1-methyl substituted UCH[Formula: see text] in neutral solution, and reaction with OH[Formula: see text] producing 1-methyl substituted T6OH[Formula: see text] in basic solution. When N1 and N3 hydrogens are both replaced by methyl, T[Formula: see text] decomposition reaction is similar to 1-MeT[Formula: see text], indicating that N3 hydrogen barely influences the subsequent reaction of 1-MeT[Formula: see text]. These results can provide theoretical support for experimental observations.

Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study

2016 ◽  
Vol 120 (51) ◽  
pp. 10116-10122 ◽  
Author(s):  
Tetiana Sergeieva ◽  
Maria Bilichenko ◽  
Sergiy Holodnyak ◽  
Yulia V. Monaykina ◽  
Sergiy I. Okovytyy ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Triazole Derivatives

scholarly journals Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety

2014 ◽  
Vol 15 (5) ◽  
pp. 8075-8090 ◽  
Author(s):  
Guo-Xiang Sun ◽  
Ming-Yan Yang ◽  
Yan-Xia Shi ◽  
Zhao-Hui Sun ◽  
Xing-Hai Liu ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Theoretical Study ◽  
Triazole Derivatives ◽  
Pyridine Moiety

Mechanism of decomposition of peracetic acid by manganese ions and diethylenetriaminepentaacetic acid (DTPA)

Holzforschung ◽  
2005 ◽  
Vol 59 (5) ◽  
pp. 507-513 ◽  
Author(s):  
Evgeny Popov ◽  
Jussi Eloranta ◽  
Vesa Hietapelto ◽  
Veli-Matti Vuorenpalo ◽  
Reijo Aksela ◽  
...  
Keyword(s):  
Peracetic Acid ◽  
Decomposition Reaction ◽  
Reaction Scheme ◽  
Oxidation States ◽  
Diethylenetriaminepentaacetic Acid ◽  
Manganese Ions ◽  
Ionization Time ◽  
Mechanism Of Decomposition ◽  
Flight Mass Spectrometry ◽  
Spin Resonance

Abstract The decomposition mechanism of peracetic acid by free Mn2+ ions and by Mn2+-diethylenetriaminepentaacetic acid complexes was studied by UV/Vis, electrospray ionization-time of flight-mass spectrometry (ESI-TOF-MS), electron spin resonance (ESR), and Raman spectroscopy. The experimental results demonstrate that a number of different oxidation states of manganese are involved in the decomposition reaction. Furthermore, the kinetics observed show oscillatory features that are characteristic of autocatalytic processes. Radical pathways were found to play a negligible role in the reaction. Based on the experimental observations, an overall reaction scheme for the decomposition process is proposed.

scholarly journals Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives

2014 ◽  
Vol 10 (4) ◽  
pp. 384-392 ◽  
Author(s):  
Hua Zhou ◽  
Zhong-liang Ma ◽  
Jian-long Wang ◽  
Dong Wang
Keyword(s):  
Theoretical Study ◽  
Energetic Material ◽  
Triazole Derivatives

scholarly journals Microwave Assisted Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing the 1,2,3-Thiadiazole Moiety

Molecules ◽  
2013 ◽  
Vol 18 (10) ◽  
pp. 12725-12739 ◽  
Author(s):  
Na-Bo Sun ◽  
Jian-Qun Fu ◽  
Jian-Quan Weng ◽  
Jian-Zhong Jin ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Theoretical Study ◽  
Microwave Assisted Synthesis ◽  
Triazole Derivatives ◽  
Microwave Assisted

scholarly journals Thermal decomposition of 3,6-diphenyl-1,2,4,5-tetroxane in nitromethane solution

2018 ◽  
Vol 15 (2) ◽  
pp. 6306-6310
Author(s):  
Nelly Lidia Jorge ◽  
Alexander German Bordón ◽  
Andrea Natalia Pila ◽  
Mariela Ines Profeta ◽  
Maria Josefa Jorge ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Benzoic Acid ◽  
Activation Enthalpy ◽  
Decomposition Reaction ◽  
Activation Entropy ◽  
Order Kinetic ◽  
Stepwise Mechanism ◽  
First Order ◽  
Mechanism Of Decomposition ◽  
Organic Products

The thermal decomposition reaction of benzaldehyde diperoxide (DFT; 0.001 mol L-1) in nitromethane solution studied in the temperature range of 130.0-166.0 °C, follows a first-order kinetic law up to at least 60% DFT conversion. The organic products observed were benzaldheyde and benzoic acid. A stepwise mechanism of decomposition was proposed where the first step is the homolytic unimolecular rupture of the O-O bond. The activation enthalpy and activation entropy for DFT in nitromethane were calculated (DH# = 106.3 ± 1.0 kJ mol-1 and DS# = -58.6 ± 1.1 J mol-1K-1) and compared with those obtained in other solvents to evaluate the solvent effect.

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