Formation of the cyclo-pentazolate N5- anion by high-energy dissociation of phenylpentazole anions

Journal of Physical Chemistry A

Volumn 108, Issue 52, 2004, Pages 11715-11720

  Belau, Leonid ^a   Haas, Yehuda ^a   Zilberg, Sbmuel ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; GROUND STATE; INERT GASES; MATHEMATICAL MODELS; MOLECULES; PHOTOCHEMICAL REACTIONS; REACTION KINETICS; SPECTROSCOPY;

ACTIVE PHASES; PHENYLPENTAZOLE; REACTIVE SYSTEMS; TIME-OF-FLIGHT (TOI);

NEGATIVE IONS;

EID: 11344290180     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0469057     Document Type: Article

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26. 5. The data in Table 1 indicate that this is an exothermic reaction that may be faster than bond dissociation. However, dynamic correlation is not included in the CASSCF calculations. We have used the CASMP2 correction to calculate the energies of the radical anion and the neutral. Using a (9/7) active space (8/7 for the neutral) and DZV basis set, the energy of the radical anion is calculated to be -273.14052 hartrees, and that of the neutral -273.13382 hartrees. Thus the reaction is endothermic (by 4 kcal/mol at this level). Zero-point energy adds 2 kcal/ mol to the difference. (We thank a referee for his comments on this point).
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