Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine
Yıl: 2021 Cilt: 14 Sayı: 2 Sayfa Aralığı: 751 - 760 Metin Dili: İngilizce DOI: 10.18185/erzifbed.906280 İndeks Tarihi: 02-03-2022
Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine
Öz: 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).
Anahtar Kelime: 4-(1-Aminoetil)piridin’in Kuantum Kimyasal Hesaplamaları Üzerine Çalışmalar
Öz: 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.
Anahtar Kelime: Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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| APA | VURAL H (2021). Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. , 751 - 760. 10.18185/erzifbed.906280 |
| Chicago | VURAL HATICE Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. (2021): 751 - 760. 10.18185/erzifbed.906280 |
| MLA | VURAL HATICE Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. , 2021, ss.751 - 760. 10.18185/erzifbed.906280 |
| AMA | VURAL H Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. . 2021; 751 - 760. 10.18185/erzifbed.906280 |
| Vancouver | VURAL H Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. . 2021; 751 - 760. 10.18185/erzifbed.906280 |
| IEEE | VURAL H "Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine." , ss.751 - 760, 2021. 10.18185/erzifbed.906280 |
| ISNAD | VURAL, HATICE. "Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine". (2021), 751-760. https://doi.org/10.18185/erzifbed.906280 |
| APA | VURAL H (2021). Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 14(2), 751 - 760. 10.18185/erzifbed.906280 |
| Chicago | VURAL HATICE Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 14, no.2 (2021): 751 - 760. 10.18185/erzifbed.906280 |
| MLA | VURAL HATICE Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.14, no.2, 2021, ss.751 - 760. 10.18185/erzifbed.906280 |
| AMA | VURAL H Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2021; 14(2): 751 - 760. 10.18185/erzifbed.906280 |
| Vancouver | VURAL H Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2021; 14(2): 751 - 760. 10.18185/erzifbed.906280 |
| IEEE | VURAL H "Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine." Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 14, ss.751 - 760, 2021. 10.18185/erzifbed.906280 |
| ISNAD | VURAL, HATICE. "Quantum Chemical Computational Studies on 4-(1-Aminoethyl)pyridine". Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 14/2 (2021), 751-760. https://doi.org/10.18185/erzifbed.906280 |
