DFT investigation of the electronic structure and nonlinear optic properties (NLO) of 3-amino-4-(Boc-amino)pyridine

Vural, Hatice; Özdoğan, Telhat; Orbay, Metin

doi:10.1007/s12648-019-01391-0

Cited by 2 publications

(2 citation statements)

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“…The ring breathing mode of 4-(1-aminoethyl)pyridine is calculated at 971 cm -1 and 953 cm -1 for B3LYP and B3PW91 levels. It can be said that DFT/B3LYP-calculated frequencies are in good agreement with the experimental values Vural et. al., 2019) of the similar compounds.…”

Section: Figure 2 Calculated Ir Spectrum Of 4-(1-aminoethyl)pyridinesupporting

confidence: 75%

“…The calculated electronic transitions of 4-(1aminoethyl)pyridine calculated by the B3PW91 functional are found to be very close to the calculations made with the B3LYP functional The HOMO and the LUMO have termed frontier molecular orbitals (FMOs). The energy gap (ΔE) between FMOs determines the energy that is very important to calculate chemical reactivity parameters (Vural et al, 2019). Figure 3 displays the energies of the FMOs for 4-(1aminoethyl)pyridine.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Quantum chemical computational studies on 4-(1-Aminoethyl)pyridine

Vural

2021

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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The density functional theory (DFT) method combined with B3LYP and B3PW91 hybrid functional were utilized for geometrical optimization, vibrational frequencies and electronic spectral study. The B3LYP and B3PW91 levels of the time dependent-DFT with 6-311+G(d, p) basis set have been used to determine the highest occupied molecular orbital (HOMO)the lowest unoccupied molecular orbital (LUMO) energies, absorption wavelengths, and electronic properties (total energy and energy gap) of 4-(1-aminoethyl)pyridine. Global reactivity descriptors like ionization potential, chemical hardness and electron affinity, etc. have been estimated using the B3LYP/6-311+G (d, p) and B3PW91/6-311+G (d, p) methods. The effect of the solvent has been simulated using the integral equation formalism-polarized continuum model (IEF-PCM).

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Section: Figure 2 Calculated Ir Spectrum Of 4-(1-aminoethyl)pyridinesupporting

confidence: 75%

Section: Electronic Propertiesmentioning

confidence: 99%