Journal of Thermal Analysis and Calorimetry, volume 119, issue 3, pages 2321-2328

An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles

Publication type: Journal Article
Publication date: 2014-12-04
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 13886150, 15882926, 03684466, 15728943, 14182874
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
1-phenyl-1H-tetrazole (I), 1(2-chlorophenyl)-1H-tetrazole (II), 1(4-chlorophenyl)-1H-tetrazole (III), 1(4-hydroxyphenyl)-1H-tetrazole (IV), 1(4-methoxyphenyl)-1H-tetrazole (V), 1(4-nitrophenyl)-1H-tetrazole (VI), 1(2-pyridyl)-1H-tetrazole (VII), and bis-1,4-tetrazol-1-yl benzene (VIII) were prepared from aniline, 2-chloro aniline, 4-chloro aniline, 4-hydroxy aniline, 4-methoxy aniline, 4-nitro aniline, 2-aminopyridine, and 1,4-phenylendiamine and characterized by Infrared spectroscopy, elemental analysis, mass spectrometry, 1H Nuclear Magnetic Resonance, and 13C Nuclear Magnetic Resonance spectroscopy. Suitable crystals of compounds I, II, IV, V, and VI were obtained and their molecular structures were determined using single crystal X-ray Diffraction. All tetrazole compounds were also investigated using Thermogravimetry–Differential Thermal Analysis. At temperatures between 190–240 °C, the tetrazole ring decomposed exothermically. The decomposition products were estimated by relating the mass loss data and IR spectroscopy results of the residue with N2 release and isonitrile formation as outcome of thermal decomposition. The heat of the exothermic decomposition was measured by Differential Scanning Calorimetry. Optimizations and frequency analyses of all tetrazole compounds were performed at the B3LYP/cc-pVDZ level of theory which are DFT-based structures. The optimum geometries of tetrazole compounds were enlightened with the help of Gaussian 09 pocket program. The enthalpies of formation for solid state were calculated theoretically by CBS-4 M algorithm. The calculated results were compared with the experimental data obtained from DSC study. It was seen that the enthalpies of decomposition of compounds II, III, IV, and V were in good agreement with the theoretical values. However, decomposition of compounds I, VI, VII, and VIII showed significant variation from the theoretical calculations.
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Yılmaz N. et al. An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles // Journal of Thermal Analysis and Calorimetry. 2014. Vol. 119. No. 3. pp. 2321-2328.
GOST all authors (up to 50) Copy
Yılmaz N., Öz S., Atakol A., Svoboda I., Aydıner B., Akay M. A., Atakol O. An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles // Journal of Thermal Analysis and Calorimetry. 2014. Vol. 119. No. 3. pp. 2321-2328.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1007/s10973-014-4243-z
UR - https://doi.org/10.1007/s10973-014-4243-z
TI - An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles
T2 - Journal of Thermal Analysis and Calorimetry
AU - Yılmaz, Nurdane
AU - Öz, Sevi
AU - Atakol, Arda
AU - Svoboda, Ingrid
AU - Aydıner, Burcu
AU - Akay, M Abdülkadir
AU - Atakol, Orhan
PY - 2014
DA - 2014/12/04 00:00:00
PB - Springer Nature
SP - 2321-2328
IS - 3
VL - 119
SN - 1388-6150
SN - 1588-2926
SN - 0368-4466
SN - 1572-8943
SN - 1418-2874
ER -
BibTex |
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BibTex Copy
@article{2014_Yılmaz,
author = {Nurdane Yılmaz and Sevi Öz and Arda Atakol and Ingrid Svoboda and Burcu Aydıner and M Abdülkadir Akay and Orhan Atakol},
title = {An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles},
journal = {Journal of Thermal Analysis and Calorimetry},
year = {2014},
volume = {119},
publisher = {Springer Nature},
month = {dec},
url = {https://doi.org/10.1007/s10973-014-4243-z},
number = {3},
pages = {2321--2328},
doi = {10.1007/s10973-014-4243-z}
}
MLA
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Yılmaz, Nurdane, et al. “An experimental and theoretical study toward the synthesis, structure and thermal decomposition of some phenyl tetrazoles.” Journal of Thermal Analysis and Calorimetry, vol. 119, no. 3, Dec. 2014, pp. 2321-2328. https://doi.org/10.1007/s10973-014-4243-z.
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