Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective

2021 ◽  
Author(s):  
Amir Karton ◽  
Bun Chan
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Ab Initio ◽  
Aromatic Hydrocarbons ◽  
Heats Of Formation ◽  
Polycyclic Aromatic ◽  
High Level

scholarly journals Method Development and Determination of Chlorinated Polycyclic Aromatic Hydrocarbons in Different Matrices

2021 ◽  
Author(s):  
Carsten Schörnick ◽  
Anja Lüth ◽  
Birgit Wobst ◽  
Wolfgang Rotard
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Method Development ◽  
Automated Analysis ◽  
Proficiency Tests ◽  
Level Of Automation ◽  
Polycyclic Aromatic ◽  
Food And Feed ◽  
Performance Check ◽  
High Level

AbstractThe aim of this study was to develop an analytical method, which separates selected chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs) from fat, and fat-free or vegetable matrices. The method contains extraction-, cleanup-, and quantification steps. Integration of automated analysis actions, as in extraction and cleanup, should enhance the reproducibility, precision, and efficiency of the method. This was confirmed by validation of the overall analytical process. In the end, as a performance check, the developed method was applied on different matrices, e.g., tea, rice, grilled pork, and eel and predator eggs, as a non-food example. An inter-laboratory check was initiated as replacement for the lack of proficiency tests. Due to the high level of automation, both personnel and time effort are very low. In addition, the method is very robust with regard to the variability of the solvent selection and the loss of analytes by evaporation to dryness. It could be demonstrated that the developed method is applicable to different matrices with reproducible and precise results. This applies also to low-fat food and feed.

Gas-phase Thermochemistry of Polycyclic Aromatic Hydrocarbons: An Approach Integrating Quantum Chemistry Composite Scheme and Reaction Generator

2021 ◽  
Author(s):  
Irina Minenkova ◽  
Arseniy Otlyotov ◽  
Luigi Cavallo ◽  
Yury Minenkov
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Automatic Generation ◽  
Heats Of Formation ◽  
Polycyclic Aromatic

We introduce a protocol aimed at reducing the dependence of predicted gas-phase heats of formation of polycyclic aromatic hydrocarbons (PAH) via the reaction-based Feller-Peterson-Dixon approach. Automatic generation of a dataset...

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