TY  - JOUR
T1  - Quantum chemical computational studies on 4-(1-Aminoethyl)pyridine
TT  - 4-(1-Aminoetil)piridin’in Kuantum Kimyasal Hesaplamaları Üzerine Çalışmalar
AU  - Vural, Hatice
PY  - 2021
DA  - August
DO  - 10.18185/erzifbed.906280
JF  - Erzincan University Journal of Science and Technology
PB  - Erzincan Binali Yildirim University
WT  - DergiPark
SN  - 2149-4584
SP  - 751
EP  - 760
VL  - 14
IS  - 2
LA  - en
AB  - 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).
KW  - 4-(1-aminoethyl)pyridine
KW  - DFT
KW  - Solvent effect
KW  - Energy
N2  - Geometrik optimizasyonu, titreşim frekansları ve elektronik spektral çalışma için yoğunluk fonksiyonel teorisinin (DFT) B3LYP ve B3PW91 hibrit fonksiyonelleri kullanıldı. 4-(1-aminoetil) piridin’in en yüksek dolu moleküler orbital (HOMO) ve en düşük boş moleküler orbitallerin (LUMO) enerjileri, absorbsiyon dalga boylarının ve elektronik özelliklerinin (toplam enerji, enerji aralığı vb.) hesaplanmasında zamana bağlı-DFT ile B3LYP ve B3PW91 ve 6–311+G(d, p) baz seti kullanıldı. İyonizasyon potansiyeli, kimyasal sertlik ve elektron afinitesi gibi global reaktiflik tanımlayıcıları B3LYP/6–311+G (d, p) ve B3PW91/6–311+G (d, p) yöntemleri kullanılarak tahmin edilmiştir. Çözücü etkisi zamana bağlı yoğunluk fonksiyonel teorisine sürekli polarizasyon modeli (IEF-PCM) uygulanarak hesaplandı.
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UR  - https://doi.org/10.18185/erzifbed.906280
L1  - https://dergipark.org.tr/en/download/article-file/1672690
ER  -