Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediates via a computational and NMR approach

2021 ◽  
Author(s):  
Sebastian O. Simonetti ◽  
Teodoro S Kaufman ◽  
Rodolfo Maximiliano Rasia ◽  
Ariel Marcelo Sarotti ◽  
Nicolás Grimblat
Keyword(s):  
Thermal Decomposition ◽  
Nmr Spectra ◽  
Mechanistic Study ◽  
Reaction Intermediates ◽  
Decomposition Products ◽  
Main Decomposition

In a joint DFT and chemometrics study applied to NMR spectra, we disclose the structure of the main decomposition products of hexamethylenetetramine. The combination of these techniques enabled us to...

THERMAL DECOMPOSITION AND DESORPTION OF DIETHYLAMIDO OF TETRAKIS(DIETHYLAMIDO)ZIRCONIUM (TDEAZr) ON Si(100)

2003 ◽  
Vol 10 (01) ◽  
pp. 121-125 ◽  
Author(s):  
JOONHEE JEONG ◽  
SUNGWON LIM ◽  
KIJUNG YONG
Keyword(s):  
Thermal Decomposition ◽  
Photoelectron Spectroscopy ◽  
Film Growth ◽  
Reaction Pathway ◽  
Thin Film Growth ◽  
Decomposition Products ◽  
Main Decomposition ◽  
Temperature Programmed ◽  
N Incorporation ◽  
Decomposition Pathway

The thermal decomposition pathway and desorption of diethylamido of tetrakis(diethylamido)zirconium [TDEAZr, Zr(N(C2H5)2)4] on Si(100) were studied using temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS). During TPD experiments, ethylethyleneimine (C2H5N=CHCH3), diethylamine [NH(C2H5)2], acetonitrile (CH3CN), ethylene (C2H4) and hydrogen (H2) desorbed as the main decomposition products of diethylamido, which was chemisorbed on Si(100) through the scission of the zirconium–diethylamido bond in TDEAZr. After TPD runs, the formation of silicon carbide and silicon nitride was observed on the surface by XPS, indicating that a complete decomposition of diethylamido proceeded. This could be a reaction pathway of C, N incorporation in the thin film growth using TDEAZr as a Zr precursor.

Theoretical study on the formation of carbon disulfide and ammonia from thermal decomposition products of thiourea

2014 ◽  
Vol 13 (04) ◽  
pp. 1450022 ◽  
Author(s):  
Zerong Daniel Wang ◽  
Meagan Hysmith ◽  
Perla Cristina Quintana
Keyword(s):  
Thermal Decomposition ◽  
Carbon Disulfide ◽  
Density Functional ◽  
Basis Sets ◽  
Structural Isomer ◽  
Consecutive Reaction ◽  
Functional Theory ◽  
Decomposition Products ◽  
Thermal Decomposition Products ◽  
Hybrid Module

The formation of carbon disulfide ( CS 2) and ammonia ( NH 3) from the thermal decomposition products of thiourea has been studied with MP2, and hybrid module-based density functional theory methods (B3LYP, MPW1PW91 and PBE1PBE), each in conjunction with five different basis sets (6-31+G(2d,2p), 6-311++G(2d,2p), DGDZVP, DGDZVP2 and DGTZVP). The free energy changes and activation energies for all the five primitive reactions involved in the formation of CS 2 and NH 3 have been compared and discussed. The results indicate that CS 2 is most likely formed in a consecutive reaction path that consists of the addition of hydrogen sulfide ( H 2 S ) to isothiocyanic acid (HNCS) to generate carbamodithioic acid and subsequent decomposition of carbamodithioic acid. By contrast, thiocyanic acid (HSCN) as the structural isomer of isothiocyanic acid is not likely the source of CS 2.

Transport and condensation of soft a-C:H film thermal decomposition products

2003 ◽  
Vol 313-316 ◽  
pp. 460-464 ◽  
Author(s):  
A.E. Gorodetsky ◽  
R.Kh. Zalavutdinov ◽  
I.I. Arkhipov ◽  
V.Kh. Alimov ◽  
A.P. Zakharov ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Decomposition Products ◽  
Thermal Decomposition Products
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