A molecular orbital theoretical study on sulfur nitride ((SN)2) molecules at the initial stage of polymerization to sulfur nitride ((SN)x)

1977 ◽  
Vol 81 (8) ◽  
pp. 727-731 ◽  
Author(s):  
Tokio Yamabe ◽  
Kazuyoshi Tanaka ◽  
Kenichi Fukui ◽  
Hiroshi Kato
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Initial Stage

A theoretical study of the structures and stabilities of C2H3S+ ions

1987 ◽  
Vol 65 (6) ◽  
pp. 1209-1213 ◽  
Author(s):  
Christopher F. Rodriquez ◽  
Alan C. Hopkinson
Keyword(s):  
Experimental Observation ◽  
Molecular Orbital ◽  
Global Minimum ◽  
Theoretical Study ◽  
Saddle Points ◽  
Intramolecular Rearrangement ◽  
Molecular Orbital Calculations ◽  
Dissociation Channel ◽  
Transition Structures

Abinitio molecular orbital calculations at the 6-31G* level have been used to locate eight minima and five saddle points on the C2H3S+ hypersurface. The thioacetyl ion, H3CCS+ (1), is the global minimum and the 1-thiovinyl cation (4), 106 kJ mol−1 higher, is the next lowest. Interconversion of 1 and 4 has the highest barrier calculated for this surface (250 kJ mol−1 above 4) but all transition structures to intramolecular rearrangement are lower than the energies of the dissociation products. These results are consistent with the experimental observation that there is only one dissociation channel for ions C2H3S+, regardless of the structure of organosulphur compound from which C2H3S+ was produced. Comparisons are made with the C2H3O+ hypersurface.

Sign in / Sign up

Export Citation Format

Share Document