Ab Initio Calculations on Structure and Stability of BN/CC Isosterism in Azulene

Résumé

Abstract Herein, we investigated the thermodynamics stability and the opto-electronic properties of newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene were calculated by the atomization energy method using three computational models, CBS-APNO, CBS-QB3, and G3MP2. The results indicate that AZ-1N9B is the most stable isomer, while AZ-1B9N and AZ-9B10N display almost the same stability (relative energies of 19.36 and 19.82 kcal/mol at CBS-QB3, respectively), representing the two least stable isomers. Frontier molecular orbitals (FMO), ionization energies (IE), and electron affinities (EA) of these isomers were discussed. The electronic absorption spectra of the BN-doped azulenes were calculated at the TD-B3LYP/6-31+G(d,p) and TD-CAM-B3LYP as a long-range corrected hybrid functional in acetone. The obtained computational results are in strong harmony with the literature which enhances our results.

Citer ce document

Accès au document

Texte intégral en lecture en ligne, réservé aux abonnés SPHAERO et aux membres de l'institution. Se connecter

Auteur(s)

Statistiques

Consultations : 1

Téléchargements : 0