Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole

Chrostowska A, Maziere A, Dargelos A, Graciaa A, Darrigan C, Weber L, Halama J (2013)
European Journal Of Inorganic Chemistry 2013(33): 5672-5678.

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Abstract
Gas-phase He-I photoelectron spectra of N-tert-butyl-1,2-dihydro[1,3,2]diazaborolo[1,5-a]pyridine (3) and its thermolysis product, the parent compound 1, have been recorded and assessed by density functional theory calculations. Similarly, N-tert-butylisoindole (4) and the parent isoindole (2) were also studied. The first ionization energies of these compounds increase in the series 3 (6.75 eV)< 1 (6.85 eV)< 4 (6.9 eV)< 2 (7.3 eV). Interestingly, the HOMOs of 1 and 3 are destabilized with respect to the first ionization energy of the isomeric 1,3,2-benzodiazaboroles (ca. 7.3 eV). The dipole moment of the ground state of isoindole derivative 4 (3.48 D) is significantly greater than that of 1,2-dihydro[1,3,2]diazaborolo[1,5-a]pyridine (3; 0.996 D). Upon electronic excitation, the dipole moments increased to 5.945 and 4.735 D for 4 and 3, respectively.
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Chrostowska A, Maziere A, Dargelos A, et al. Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole. European Journal Of Inorganic Chemistry. 2013;2013(33):5672-5678.
Chrostowska, A., Maziere, A., Dargelos, A., Graciaa, A., Darrigan, C., Weber, L., & Halama, J. (2013). Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole. European Journal Of Inorganic Chemistry, 2013(33), 5672-5678.
Chrostowska, A., Maziere, A., Dargelos, A., Graciaa, A., Darrigan, C., Weber, L., and Halama, J. (2013). Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole. European Journal Of Inorganic Chemistry 2013, 5672-5678.
Chrostowska, A., et al., 2013. Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole. European Journal Of Inorganic Chemistry, 2013(33), p 5672-5678.
A. Chrostowska, et al., “Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole”, European Journal Of Inorganic Chemistry, vol. 2013, 2013, pp. 5672-5678.
Chrostowska, A., Maziere, A., Dargelos, A., Graciaa, A., Darrigan, C., Weber, L., Halama, J.: Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole. European Journal Of Inorganic Chemistry. 2013, 5672-5678 (2013).
Chrostowska, Anna, Maziere, Audrey, Dargelos, Alain, Graciaa, Alain, Darrigan, Clovis, Weber, Lothar, and Halama, Johannes. “Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole”. European Journal Of Inorganic Chemistry 2013.33 (2013): 5672-5678.
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