The coordination chemistry of divalent cobalt, nickel and copper. Part II. The characterisation of a mixed ligand nickel(II) species and its thermal decomposition products. The crystal structure of (pyridine-2,6-dicarboxylato)(N,N,N′,N′-tetramethyl-1,2-diaminoethane)nickel(II) dihydrate

1983 ◽  
Vol 73 ◽  
pp. 67-73 ◽  
Author(s):  
Jan G.H. Du Preez ◽  
Hans E. Rohwer ◽  
Bernardus J. Van Brecht ◽  
Mino R. Caira
Keyword(s):  
Crystal Structure ◽  
Thermal Decomposition ◽  
Coordination Chemistry ◽  
Mixed Ligand ◽  
Decomposition Products ◽  
Cobalt Nickel ◽  
Thermal Decomposition Products ◽  
Divalent Cobalt

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.

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