C-H bond dissociation enthalpies in norbornane. An experimental and computational study.
Org Lett
; 10(8): 1613-6, 2008 Apr 17.
Article
de En
| MEDLINE
| ID: mdl-18348570
ABSTRACT
Gas-phase C-H bond dissociation enthalpies (BDEs) in norbornane were determined by quantum chemistry calculations and the C2-H BDE was experimentally obtained for the first time by time-resolved photoacoustic calorimetry. CBS-Q and CBS-QB3 methods were used to derive the values DH degrees (C1-H) = 449 kJ mol-1, DH degrees (C7-H) = 439 kJ mol-1, and DH degrees (C2-H) = 413 kJ mol-1. The experimental result DH degrees (C2-H) = 414.6 +/- 5.4 kJ mol-1 is in excellent agreement with the theoretical value. The trend DH degrees (C1-H) > DH degrees (C7-H) > DH degrees (C2-H) is discussed.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Thermodynamique
/
Carbone
/
Hydrogène
/
Monoterpènes de type norbornane
Langue:
En
Journal:
Org Lett
Sujet du journal:
BIOQUIMICA
Année:
2008
Type de document:
Article
Pays d'affiliation:
Portugal