Theoretical Analysis of the Fluorescence Spectra of 7-Azaindole and Its Tautomer

Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

“…g Serrano-Andres et al [ 33 ]. h Ten et al [ 34 ]. i This work: TDDFT using V xc = SAOP/aug-et-pVQZ.…”

“…Indole and azaindoles are involved in many biochemical reactions, as evidenced by papers, reviews [ 1 , 2 , 3 , 4 ], and books [ 5 , 6 ], in addition to popular internet sources, such as Wikipedia and Encyclopedia Britanica. While indole and 7-azaindole have been studied by several workers [ 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 ], the other azaindoles have received much less attention. The vibrations of indole were investigated by Collier [ 9 ], and by Walden and Wheeler [ 10 ].…”

“…The experimental rotational constants reported by Suenam et al [ 11 ], Caminati and Bernardo [ 12 ], Gruet et al [ 13 ], Nesvadba et al [ 14 ], and by Vavra et al [ 15 ] are more useful for the present study in guiding our choice of method of geometry optimization. The published data of UV absorption spectra [ 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 ] often covered different excited states. Serrano-Andres and Roos [ 22 ] used results from multi-configuration second-order perturbation theory for complete active space (CASPT2) to compare with the various observations.…”