scholarly journals Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5697
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Aromatic Compounds ◽  
Relative Stability ◽  
Quantum Chemical ◽  
Prediction Models ◽  
Toxicity Prediction ◽  
Chemical Methods ◽  
Quantum Chemical Investigation ◽  
Polychlorinated Dibenzodioxins ◽  
Quantum Chemical Methods

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

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.

scholarly journals Quantum-chemical investigation of the 1-methylthymine dimer photoproduct: Pyrimidine-(6-4)-pyrimidone adduct

2012 ◽  
Vol 77 (8) ◽  
pp. 1037-1045 ◽  
Author(s):  
Miroslav Ristic ◽  
Milena Petkovic ◽  
Mihajlo Etinski
Keyword(s):  
Hydrogen Bonds ◽  
Vibrational Spectrum ◽  
Uv Irradiation ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Photochemical Reaction ◽  
Harmonic Approximation ◽  
Chemical Methods ◽  
Quantum Chemical Investigation ◽  
Quantum Chemical Methods

One of the products of a photochemical reaction induced by UV irradiation of 1-methyltimine dimmer is pyrimidine(6-4)pyrimidone. Due to the low yield of this product, it is difficult to examine its geometry and vibrational spectrum. In this study we used quantum chemical methods to characterize pyrimidine(6-4)pyrimidone structure. Its three conformers were optimized and their structures were compared. Their vibrational frequencies in the harmonic approximation are briefly discussed. It is shown that the most significant changes in the infrared spectra arise from formation of hydrogen bonds. All calculations have been performed both in vacuum and in D2O.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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