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Journals / Karaelmas Fen ve Mühendislik Dergisi / 2019 / Cilt: 9 - Sayı: 1

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

N-[4-(3-metil-3-fenil-siklobutil)-tiazol-2-yl]-N´-tiyofen-2ylmetilene-Khloro-Asetik Asit Hidrazid’in DFT Metodu Kullanılarak Spektral ve Teorik Analizi

Sibel DEMİR KANMAZALP
Alaaddin ÇUKUROVALI
Muharrem DİNÇER
İbrahim YILMAZ
Pages
77–87
Publication Date
2022-10-19
DOI
—
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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 in order explore charge delocalization on this molecule.

📌 3 Key Takeaways

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Objective & Hypothesis:This study presents a combined experimental and theoretical research on an 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 by depending on the density functional method and by 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 in order explore charge delocalization on this molecule.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

This study presents a combined experimental and theoretical research on an 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 by depending on the density functional method and by 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 in order 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., ÇUKUROVALI, A., DİNÇER, M., YILMAZ, İ. (2022). Spectral and Theoretical Analysis of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2yl]-N´-thiophen-2ylmethylene-Chloro-acetic Acid Hydrazide by DFT Method. Karaelmas Fen ve Mühendislik Dergisi, Cilt: 9 - Sayı: 1, 77–87. https://ajindex.com/articles/570864

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