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Journals / Karaelmas Fen ve Mühendislik Dergisi / 2026 / Cilt: 9 Sayı: 1

Spectral and Theoretical Analysis of N-[4- 3-methyl-3-phenyl-cyclobutyl -thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide by DFT Method

Sibel Demir Kanmazalp(Gaziantep University, Technical Science Vocational School, Gaziantep, Turkey)
Muharrem Dinçer(Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, Samsun, Turkey)
Alaaddin Çukurovalı(Firat University, Faculty of Science, Department of Chemistry, Elaziğ, Turkey)
İbrahim Yılmaz(Karamanoğlu Mehmet Bey University, Faculty of Science, Department of Chemistry, Karaman, Turkey)
Pages
77–87
Publication Date
2019-01-01
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AI Summary & Key Takeaways

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

Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out to explore charge delocalization on this molecule.

📌 3 Key Takeaways

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Objective & Hypothesis:This work presents a combined experimental and theoretical study on a N-[4- 3-methyl-3-phenyl-cyclobutyl -thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound.
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Key Findings & Data:The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined based on the density functional method using 6-31G d , 6-31G d,p and 6-311G d,p basis sets.
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Conclusion & Impact:Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out to explore charge delocalization on this molecule.
🔬Design:Makale
📍Scope:Comprehensive Sample
⚙️Variables:Sınır moleküler orbitaller · Moleküler elektrostatik potansiyel · IR ve NMR spektroskopisi

Abstract

This work presents a combined experimental and theoretical study on a N-[4- 3-methyl-3-phenyl-cyclobutyl -thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound. The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined based on the density functional method using 6-31G d , 6-31G d,p and 6-311G d,p basis sets. Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out to explore charge delocalization on this molecule.

Özet

Bu çalışma N-[4- 3-metil-3-fenil-siklobutil -tiazol-2-yl]-N´-tiyofen-2ylmetilene-Khloro-asetik asit hidrazid bileşiğinin deneysel ve teorik çalışmasını gösterir. Optimize edilmiş moleküler yapı, 1H ve 13C kimyasal kayma değerleri ve titreşim frekansları DFT metodu ile birlikte 6-31G d , 6-31G d,p ve 6-311G d,p baz setleri kullanılarak incelenmiştir. İlaveten moleküldeki yük delokalizasyonu incelemek için HOMO-LUMO analizi ve moleküler elektrostatik potansiyeli araştırılmıştır

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Cite This Article

Kanmazalp, S. D. (2019). Spectral and Theoretical Analysis of N-[4- 3-methyl-3-phenyl-cyclobutyl -thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide by DFT Method. Karaelmas Fen ve Mühendislik Dergisi, Cilt: 9 Sayı: 1, 77–87. https://doi.org/10.7212/zkufbd.v9i1.1180

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