Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles

The Arrhenius kinetic parameters of dissociation reactions and reactions of CF 3 CH 2 I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C p ), thermal stability index, and the bond dissociation en...

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Veröffentlicht in:	Journal of molecular modeling 2018-11, Vol.24 (11), p.1-9, Article 315
Hauptverfasser:	Ameer, Shaan, Tomar, Monika, Jha, Pradip Kumar, Gupta, Vinay
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Comparative analysis Computer Appl. in Life Sciences Computer Applications in Chemistry First principles Molecular Medicine Original Paper Theoretical and Computational Chemistry Thermal stability Thermophysical properties
Online-Zugang:	Volltext
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