The gas-phase IR spectrum of 7-azaindole has been recorded from 100 to 4000 cm-1, using a multipass cell heated to ca. 110°C, and completely assigned using theoretical predictions based on the scaled quantum mechanical (SQM) method. The harmonic force field of 7-azaindole, evaluated at the HF-SCF level using 6-31G** orbitals, is corrected by scaling the force field over a convenient set of internal coordinates. Scaling factors were determined by least-squares fitting of the theoretical to the experimental frequencies of the two parent molecules, pyridine and pyrrole, and their perdeuteriated isotopomers. Our final prediction gives frequencies for 7-azaindole which on average differ from experiment by 18 cm-1.
Cane' E., Palmieri P., Tarroni R., Trombetti A. (1994). Gas-phase IR spectrum of 7-azaindole. Scaled quantum mechanical force field and complete spectrum assignment. JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS, 90(21), 3213-3219 [10.1039/FT9949003213].
Gas-phase IR spectrum of 7-azaindole. Scaled quantum mechanical force field and complete spectrum assignment
Cane' E.Primo
;Palmieri P.Secondo
;Tarroni R.Penultimo
;Trombetti A.
Ultimo
1994
Abstract
The gas-phase IR spectrum of 7-azaindole has been recorded from 100 to 4000 cm-1, using a multipass cell heated to ca. 110°C, and completely assigned using theoretical predictions based on the scaled quantum mechanical (SQM) method. The harmonic force field of 7-azaindole, evaluated at the HF-SCF level using 6-31G** orbitals, is corrected by scaling the force field over a convenient set of internal coordinates. Scaling factors were determined by least-squares fitting of the theoretical to the experimental frequencies of the two parent molecules, pyridine and pyrrole, and their perdeuteriated isotopomers. Our final prediction gives frequencies for 7-azaindole which on average differ from experiment by 18 cm-1.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
