Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives

Jiaping Zhu; Shuqin Fu; Jinghao Yang; Hao Wen; Shaojun Chen; Shaohua Jin

doi:10.1016/j.molstruc.2017.05.124

Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives

Jiaping Zhu, Shuqin Fu, Jinghao Yang, Hao Wen, Shaojun Chen^*, Shaohua Jin

^*Corresponding author for this work

School of Material Science and Engineering

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

In the present work, two acetyl triazolone derviatives as N-(1-acetyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)acetamide (DAcATO) and (E)-4,4'-(diazene-1,2-diyl)bis(1-acetyl-1H-1,2,4-triazol-5(4H)-one) (DAcZTO) have been synthesized and characterized by X-ray diffraction, FT-IR and ¹H and ¹³C NMR spectroscopy. Geometry optimization, HOMO–LUMO energies, Mulliken charges and electrostatic potential (MEP) of title compounds are conducted by density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. Thermal behaviors of title compounds were also studied by TG-DTA method.

Original language	English
Pages (from-to)	32-38
Number of pages	7
Journal	Journal of Molecular Structure
Volume	1146
DOIs	https://doi.org/10.1016/j.molstruc.2017.05.124
Publication status	Published - 15 Oct 2017

Keywords

Acetyl triazolone derviatives
Crystal structure
DFT calculations
Thermal behavior

Access to Document

10.1016/j.molstruc.2017.05.124

Cite this

Zhu, J., Fu, S., Yang, J., Wen, H., Chen, S., & Jin, S. (2017). Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives. Journal of Molecular Structure, 1146, 32-38. https://doi.org/10.1016/j.molstruc.2017.05.124

@article{f0a6181e545244a082bd767f3401ea69,

title = "Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives",

abstract = "In the present work, two acetyl triazolone derviatives as N-(1-acetyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)acetamide (DAcATO) and (E)-4,4'-(diazene-1,2-diyl)bis(1-acetyl-1H-1,2,4-triazol-5(4H)-one) (DAcZTO) have been synthesized and characterized by X-ray diffraction, FT-IR and 1H and 13C NMR spectroscopy. Geometry optimization, HOMO–LUMO energies, Mulliken charges and electrostatic potential (MEP) of title compounds are conducted by density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. Thermal behaviors of title compounds were also studied by TG-DTA method.",

keywords = "Acetyl triazolone derviatives, Crystal structure, DFT calculations, Thermal behavior",

author = "Jiaping Zhu and Shuqin Fu and Jinghao Yang and Hao Wen and Shaojun Chen and Shaohua Jin",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

month = oct,

day = "15",

doi = "10.1016/j.molstruc.2017.05.124",

language = "English",

volume = "1146",

pages = "32--38",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives

AU - Zhu, Jiaping

AU - Fu, Shuqin

AU - Yang, Jinghao

AU - Wen, Hao

AU - Chen, Shaojun

AU - Jin, Shaohua

PY - 2017/10/15

Y1 - 2017/10/15

N2 - In the present work, two acetyl triazolone derviatives as N-(1-acetyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)acetamide (DAcATO) and (E)-4,4'-(diazene-1,2-diyl)bis(1-acetyl-1H-1,2,4-triazol-5(4H)-one) (DAcZTO) have been synthesized and characterized by X-ray diffraction, FT-IR and 1H and 13C NMR spectroscopy. Geometry optimization, HOMO–LUMO energies, Mulliken charges and electrostatic potential (MEP) of title compounds are conducted by density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. Thermal behaviors of title compounds were also studied by TG-DTA method.

AB - In the present work, two acetyl triazolone derviatives as N-(1-acetyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)acetamide (DAcATO) and (E)-4,4'-(diazene-1,2-diyl)bis(1-acetyl-1H-1,2,4-triazol-5(4H)-one) (DAcZTO) have been synthesized and characterized by X-ray diffraction, FT-IR and 1H and 13C NMR spectroscopy. Geometry optimization, HOMO–LUMO energies, Mulliken charges and electrostatic potential (MEP) of title compounds are conducted by density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. Thermal behaviors of title compounds were also studied by TG-DTA method.

KW - Acetyl triazolone derviatives

KW - Crystal structure

KW - DFT calculations

KW - Thermal behavior

UR - http://www.scopus.com/inward/record.url?scp=85019975325&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2017.05.124

DO - 10.1016/j.molstruc.2017.05.124

M3 - Article

AN - SCOPUS:85019975325

SN - 0022-2860

VL - 1146

SP - 32

EP - 38

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this