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
N1 - Publisher Copyright:
© 2017 Elsevier B.V.
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 -