Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation

2019 ◽  
Vol 123 (35) ◽  
pp. 7597-7608 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Danuta Leszczynska ◽  
Sergiy I. Okovytyy ◽  
Manoj K. Shukla ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
Insensitive Munitions

Hydrogenation of CO2 to methanol by the diphosphine–ruthenium(ii) cationic complex: a DFT investigation to shed light on the decisive role of carboxylic acids as promoters

2021 ◽  
Author(s):  
Valeria Butera ◽  
Hermann Detz
Keyword(s):  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Decisive Role ◽  
Chemical Investigation ◽  
Cationic Complex ◽  
Quantum Chemical Investigation ◽  
Hydrogenation Of Co2 ◽  
Shed Light

We present a quantum-chemical investigation of the CO2 hydrogenation to methanol catalyzed by the recently proposed diphosphine–ruthenium(ii) cationic complex, Ru2, in presence of carboxylic acids.

scholarly journals Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Aromatic Compounds ◽  
Quantum Chemical ◽  
Prediction Models ◽  
Chemical Investigation ◽  
Toxicity Prediction ◽  
Chemical Methods ◽  
Quantum Chemical Investigation ◽  
Polychlorinated Dibenzodioxins ◽  
Quantum Chemical Methods

All possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs) and biphenyls (PCBs) were studied by quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/cc-pVTZ. Calculated stabilities and structures of these compounds were compared with available data on their abundance and toxicity. Prediction models for trends in energy and planarity among congeners were proposed. Results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.

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