Abstract
Alkaline hydrolysis is an effective method to destroy such the pollutant as 2,4,6-trinitrotoluene (TNT) in solution and in well-mixed soil. The mechanism of hydrolytic transformation of polynegative complex, which is one of the products of early stages of TNT hydrolysis, was theoretically investigated at the SMD(Pauling)/M06-2X/6-31+G(d,p) level under alkali condition. The studied process consists of more than twenty steps and includes a six-membered cycle cleavage and sequenced [1,3]-hydrogen migration and C-C bond rupture. The highest energy barrier is observed for interaction of nitromethanide with hydroxide. The most exothermic steps are C–C bonds breaking. As a result final products such as formate, acetate, ammonium, and nitrogen are formed.
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 callSimilar Papers
More From: Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ
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.
