Thermal decomposition of 2-phenylethanol: A computational study on mechanism

2013 ◽  
Vol 556 ◽  
pp. 29-34 ◽  
Author(s):  
Yasuyuki Sakai ◽  
Hiromitsu Ando ◽  
Tatsuo Oguchi ◽  
Yoshinori Murakami
Keyword(s):  
Thermal Decomposition ◽  
Computational Study

Identifying Thermal Decomposition Products of Nitrate Ester Explosives Using Gas Chromatography–Vacuum Ultraviolet Spectroscopy: An Experimental and Computational Study

2020 ◽  
Vol 74 (12) ◽  
pp. 1486-1495 ◽  
Author(s):  
Courtney A. Cruse ◽  
Jingzhi Pu ◽  
John V. Goodpaster
Keyword(s):  
Thermal Decomposition ◽  
Gas Chromatography ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Computational Study ◽  
Ultraviolet Spectroscopy ◽  
Decomposition Products ◽  
Nitrate Ester ◽  
Vacuum Ultraviolet Spectroscopy ◽  
Synchrotron Spectroscopy

Analysis of nitrate ester explosives (e.g., nitroglycerine) using gas chromatography–vacuum ultraviolet spectroscopy (GC–VUV) results in their thermal decomposition into nitric oxide, water, carbon monoxide, oxygen, and formaldehyde. These decomposition products exhibit highly structured spectra in the VUV that is not seen in larger molecules. Computational analysis using time-dependent density functional theory (TDDFT) was utilized to investigate the excited states and vibronic transitions of these decomposition products. The experimental and computational results are compared with those in previous literature using synchrotron spectroscopy, electron energy loss spectroscopy (EELS), photoabsorption spectroscopy, and other computational excited state methods. It was determined that a benchtop GC–VUV detector gives comparable results to those previously reported, and TDDFT could predict vibronic spacing and model molecular orbital diagrams.

Thermal Decomposition of Branched Silanes: A Computational Study on Mechanisms

2012 ◽  
Vol 18 (29) ◽  
pp. 9106-9116 ◽  
Author(s):  
Wilhelm A. Eger ◽  
Alexander Genest ◽  
Notker Rösch
Keyword(s):  
Thermal Decomposition ◽  
Computational Study

Experimental and Computational Study of the Thermal Decomposition of 3-Methyl-3-buten-1-ol inm-Xylene Solution

2014 ◽  
Vol 46 (7) ◽  
pp. 363-369 ◽  
Author(s):  
JAIRO QUIJANO ◽  
PABLO RUIZ ◽  
RAFAEL NOTARIO ◽  
EDILMA ZAPATA ◽  
JAÍR GAVIRIA
Keyword(s):  
Thermal Decomposition ◽  
Computational Study ◽  
Xylene Solution

Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions

2016 ◽  
Vol 27 (5) ◽  
pp. 1373-1381 ◽  
Author(s):  
Pablo Ruiz ◽  
Manuela Castro ◽  
Steffanía López ◽  
Ángela Zapata ◽  
Jairo Quijano ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Computational Study ◽  
Ene Reactions

Thermal decomposition of 4-hydroxy-2-butanone in m -xylene solution: Experimental and computational study

2012 ◽  
Vol 44 (6) ◽  
pp. 407-413 ◽  
Author(s):  
Juliana Murillo ◽  
Diana Henao ◽  
Ederley Vélez ◽  
Carolina Castaño ◽  
Jairo Quijano ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Computational Study ◽  
Xylene Solution

Computational Study on the Thermal Decomposition of Phenol-Type Monolignols

2018 ◽  
Vol 50 (4) ◽  
pp. 304-316 ◽  
Author(s):  
Yuki Furutani ◽  
Yuki Dohara ◽  
Shinji Kudo ◽  
Jun-Ichiro Hayashi ◽  
Koyo Norinaga
Keyword(s):  
Thermal Decomposition ◽  
Computational Study
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