Abstract
The potential-energy surface related to the H2N+NS reaction, which involves 13 intermediates and fragment products, as well as 14 transition structures has been fully characterized using both molecular orbital (MP2) and density functional theory (B3LYP) and the 6-311++G(d,p) basis set. Improved electronic energies have also been obtained using single-point coupled-cluster CCSD(T) calculations. The system is shown to have three different groups of products: N2H+SH, N2S+H2 and N2+H2S and a rather complex reaction mechanism. Starting from H2N+NS, several low-lying [H2N2S] isomers participate in the elimination of H2 and N2. The N2 elimination appears to be favoured over other reaction channels in the destruction of NS. The standard enthalpies of formation of the most stable isomers have been estimated, ΔfH298° in kJ mol-1: H2N–NS: 250, H2N–S▷N: 262, NHNHS: 264, NHN–SH: 247 and NHSNH: 318.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of the Chemical Society, Faraday Transactions
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
