Enthalpy of formation of the cyclopentadienyl radical: photoacoustic calorimetry and ab initio studies
Nunes, PM; Agapito, F; Costa Cabral, BJ; Borges dos Santos, RM; Martinho Simões, JA
| HERO ID | 4854548 |
|---|---|
| In Press | No |
| Year | 2006 |
| Title | Enthalpy of formation of the cyclopentadienyl radical: photoacoustic calorimetry and ab initio studies |
| Authors | Nunes, PM; Agapito, F; Costa Cabral, BJ; Borges dos Santos, RM; Martinho Simões, JA |
| Journal | DUPE - Journal of Physical Chemistry A |
| Volume | 110 |
| Issue | 15 |
| Page Numbers | 5130-5134 |
| Abstract | The gas-phase C-H bond dissociation enthalpy (BDE) in 1,3-cyclopentadiene has been determined by time-resolved photoacoustic calorimetry (TR-PAC) as 358 +/- 7 kJ mol(-1). Theoretical results from ab initio complete basis-set approaches, including the composite CBS-Q and CBS-QB3 procedures, and basis-set extrapolated coupled-cluster calculations (CCSD(T)) are reported. The CCSD(T) prediction for the C-H BDE of 1,3-cyclopentadiene (353.3 kJ mol(-1)) is in good agreement with the TR-PAC result. On the basis of the experimental and the theoretical values obtained, we recommend 355 +/- 8 kJ mol(-1) for the C-H BDE of 1,3-cyclopentadiene and 271 +/- 8 kJ mol(-1) for the enthalpy of formation of cyclopentadienyl radical. |
| Doi | 10.1021/jp060325n |
| Pmid | 16610835 |
| Wosid | WOS:000236991900025 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |