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Journals / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 8 Sayı: 2

Theoretical investigation on the structural and electronic properties of (1-naphthylmethylidene)isonicotinohydrazide molecule

(1-naftilmetiliden)izonikotinohidrazid molekülünün yapısal ve elektronik özelliklerinin teorik olarak incelenmesi

Güventürk Uğurlu0000-0003-4171-7879
Hacali Necefoğlu0000-0003-2901-3748
Pages
167–177
Publication Date
2018-06-30
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The structural parameters of molekülünün I compared with data in the literature.

📌 3 Key Takeaways

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Objective & Hypothesis:In this paper, in order to determine the stable conformers of (1-naphthylmethylidene) isonicotinohydrazide molecule (I), the conformational analysis of the molecule studied was investigated by Density Functional Theory (DFT/B3LYP) levels of theory using 6-311++G (d,p) basis set.
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Key Findings & Data:The two stable states conformers (C-I and C-II) of the this molecule have been found and these conformers were optimized HF/ 6-311++G(d,p) and B3LYP/ 6-311++G(d,p) levels of theory and basis set.
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Conclusion & Impact:The structural parameters of molekülünün I compared with data in the literature.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:DFT/B3LYP · hiperpolarizebilite · (1-naftilmetiliden)izonikotinohidrazid

Abstract

In this paper, in order to determine the stable conformers of (1-naphthylmethylidene) isonicotinohydrazide molecule (I), the conformational analysis of the molecule studied was investigated by Density Functional Theory (DFT/B3LYP) levels of theory using 6-311++G (d,p) basis set. The two stable states conformers (C-I and C-II) of the this molecule have been found and these conformers were optimized HF/ 6-311++G(d,p) and B3LYP/ 6-311++G(d,p) levels of theory and basis set. The computational results have shown that the most stable conformer of molekülünün I was as the C-I form. The dipole moment (µ), polarizability (α) and first order hyperpolarizability (β), the highest occupied molecular orbital energies (), the lowest unoccupied molecular orbital energies (ELUMO) and energy gap () of C-I and C-II conformers have been calculated by using 6-311++G (d, p) basis set for both models at the ground state. The hardness (η) and electronegativity (χ) parameters were determined taking into account these energy values. Besides, 1H-NMR and 13C-NMR chemical shift values according to the method GIAO by obtained the optimized structure were calculated using B3LYP/311++G (2d,p) and HF/6-31G levels of theory. The dipole moment values for C-I and C-II conformers are calculated at 2.05 and 2.32 with DFT/B3LYP level of the theory 6-311++G (d, p) basis set and at the HF/6-311++G(d,p) 1.94, and 2.32 Debye, respectively. The structural parameters of molekülünün I compared with data in the literature.

Özet

Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek

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Cite This Article

Uğurlu, G., Necefoğlu, H. (2018). Theoretical investigation on the structural and electronic properties of (1-naphthylmethylidene)isonicotinohydrazide molecule. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 8 Sayı: 2, 167–177. https://doi.org/10.21597/jist.428365

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