X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule

Öner Ekici

doi:10.17798/bitlisfen.1897928

X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule

Abstract

In this study, a novel triazole-cyclobutane hybrid, 2-((4-allyl-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-1-(3-mesityl-3-methylcyclobutyl)ethan-1-one, was synthesized and its structural properties were characterized through an integrated experimental and theoretical approach. The molecular architecture was elucidated using FT-IR, 1H, and 13C-NMR spectroscopy alongside single-crystal X-ray diffraction techniques. Quantitative analysis of intermolecular interactions within the crystal lattice was performed via Hirshfeld surface mapping and 2D fingerprint plots. Quantum chemical calculations were executed at the DFT/B3LYP/6 311+G(d,p) level, revealing a high correlation between theoretical predictions and experimental data. The calculated energy gap (ΔEgap) of 5.082 eV indicates significant kinetic stability, while non-linear optical (NLO) analysis showed a hyperpolarizability value approximately nine times greater than the urea standard. Furthermore, molecular docking studies against the 4XTA receptor yielded a binding affinity of -7.8 kcal/mol, confirming strong protein-ligand interactions. These findings highlight the potential of the synthesized hybrid system for applications in both optical materials and medicinal chemistry.

Keywords

Ethical Statement

The study is complied with research and publication ethics.

Thanks

The author would like to thank Zeynep Keleşoğlu (Department of Physics, Faculty of Arts and Sciences, University of Sinop) and Serap Uzun (Department of Basic Sciences, Faculty of Engineering, Samsun University) for their valuable contributions and technical assistance regarding the XRD analysis and crystallographic data acquisition of this study. The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).

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Details

Primary Language

English

Subjects

Computational Chemistry

Journal Section

Research Article

Authors

Öner Ekici ^*
0000-0001-5800-5021
Türkiye

Publication Date

September 30, 2026

Submission Date

February 26, 2026

Acceptance Date

June 23, 2026

Published in Issue

Year 2026 Volume: 15 Number: 3

DOI

https://doi.org/10.17798/bitlisfen.1897928

IZ

https://izlik.org/JA92YM98AC

Cite

RIS / Bibtex

APA

Ekici, Ö. (2026). X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, 15(3), 1352-1370. https://doi.org/10.17798/bitlisfen.1897928

AMA

1.Ekici Ö. X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2026;15(3):1352-1370. doi:10.17798/bitlisfen.1897928

Chicago

Ekici, Öner. 2026. “X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule”. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 15 (3): 1352-70. https://doi.org/10.17798/bitlisfen.1897928.

EndNote

Ekici Ö (September 1, 2026) X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-(4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 15 3 1352–1370.

IEEE

[1]Ö. Ekici, “X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule”, Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, vol. 15, no. 3, pp. 1352–1370, Sept. 2026, doi: 10.17798/bitlisfen.1897928.

ISNAD

Ekici, Öner. “X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule”. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 15/3 (September 1, 2026): 1352-1370. https://doi.org/10.17798/bitlisfen.1897928.

JAMA

1.Ekici Ö. X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2026;15:1352–1370.

MLA

Ekici, Öner. “X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule”. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, vol. 15, no. 3, Sept. 2026, pp. 1352-70, doi:10.17798/bitlisfen.1897928.

Vancouver

1.Öner Ekici. X-Ray Structural, Spectroscopic, Theoretical Chemical Activity And Molecular Docking And Non Linear Optical Analysis of 2-((4-Allyl-5-(P-Tolyl)-4h-1,2,4-Triazol-3-Yl)Thio)-1-(3-Mesityl-3-Methylcyclobutyl)Ethan-1-One Molecule. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2026 Sep. 1;15(3):1352-70. doi:10.17798/bitlisfen.1897928