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Journals / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 8 Sayı: 1

Theoretical Investigation of The Molecular Structure, Conformational and Nonlinear Optical Properties of Picolinic Acid and Its Derivatives

Pikolinik Asit ve Türevlerinin Moleküler Yapısının, Konformasyonel ve Doğrusal Olmayan Optik Özelliklerinin Teorik Olarak İncelenmesi

Güventürk Uğurlu0000-0003-4171-7879
Pages
75–83
Publication Date
2018-03-31
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AI Summary & Key Takeaways

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

The structural parameters of the studied molecule compared with the data given in the literature.

📌 3 Key Takeaways

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Objective & Hypothesis:In this paper, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT), using Becke-3– Lee–Yang–Parr (B3LYP) hybrid density functional, calculations have been performed to characterize the ground state geometrical energy, the dipole moment (μ), polarizability (α), the hyperpolarizability (β) of picolinic acid (PA), picolinamide (PAA) and picolinic acid hydrazide (PAH) molecules using the 6-311++G (d, p) basis set.
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Key Findings & Data:The 1H and 13C NMR chemical shifts were calculated by GIAO approach by using B3LYP/6-311+G (2d, p) and HF/6-31G (d) level of theory.
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Conclusion & Impact:The structural parameters of the studied molecule compared with the data given in the literature.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Pikolinik asit · DFT hesaplama · NMR

Abstract

In this paper, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT), using Becke-3– Lee–Yang–Parr (B3LYP) hybrid density functional, calculations have been performed to characterize the ground state geometrical energy, the dipole moment (μ), polarizability (α), the hyperpolarizability (β) of picolinic acid (PA), picolinamide (PAA) and picolinic acid hydrazide (PAH) molecules using the 6-311++G (d, p) basis set. The 1H and 13C NMR chemical shifts were calculated by GIAO approach by using B3LYP/6-311+G (2d, p) and HF/6-31G (d) level of theory. Also, EHOMO (the highest occupied molecular orbital energy), ELUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔEg), the dipole moment (μ), polarizability (α) and the hyperpolarizability (β) are investigated as a function of the torsional angle, for each molecule. In addition, the trends in the calculated torsional potentials, barrier heights and energy differences between conformers are discussed. The trans-conformers of the studied molecules were found to be most stable among their conformers. The potential barrier height of cis- conformers are at 13.24, 10.69, and 9.56 with DFT/B3LYP level of the theory 6-311++G (d, p) basis set and at the HF/6-311++ G (d, p) 13.53, 10.94, and 10.55 kcal/mol, respectively. The structural parameters of the studied molecule compared with the data given in the literature.

Özet

Bu çalışmada, Pikolinik asit (PAA), pikolinamid (PAA) ve pikolinik asit hidrazid (PAH) moleküllerinin taban

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Cite This Article

Uğurlu, G. (2018). Theoretical Investigation of The Molecular Structure, Conformational and Nonlinear Optical Properties of Picolinic Acid and Its Derivatives. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 8 Sayı: 1, 75–83. https://doi.org/10.21597/jist.407838

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