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.

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

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.

Exploring the possible existence of oxygen-bridged planarized 4-aminopyridine: promising structure, charge transport and nonlinear optical properties

2017 ◽  
Vol 5 (28) ◽  
pp. 7102-7109 ◽  
Author(s):  
Shabbir Muhammad ◽  
Ahmad Irfan ◽  
Aijaz Rasool Chaudhry ◽  
Abdullah G. Al-Sehemi
Keyword(s):  
Optical Properties ◽  
Charge Transport ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
First Time ◽  
Shed Light

In the present quantum chemical investigation, for the first time, we shed light on the promising structure, charge transport and nonlinear optical properties (NLO) of oxygen-bridged planarized 4-aminopyridine (APY3O3).

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