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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-2-yl]-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 Demir KANMAZALP
Muharrem DİNÇER
Alaaddin ÇUKUROVALI
İbrahim YILMAZ
Pages
77–87
Publication Date
2019-01-01
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 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:Research Article
📍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., DİNÇER, M., ÇUKUROVALI, A., YILMAZ, İ. (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://ajindex.com/articles/683981

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