Theoretical study on reactions of O3+ and N2: novel routes to dinitrogen bond activation

✍ Scribed by Jun Zhu; Zexing Cao; Qianer Zhang

• Book ID: 104108402
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 193 KB
• Volume: 377
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)01131-x

✦ Synopsis

Plausible mechanisms for reactions of the ionized O 3 with N 2 are studied by DFT and electron correlation methods. Calculations show that formation of the primary products

in the ground state and its charge-transfer excited state, respectively. New routes to NO

3 with N 2 O are proposed. The former has a high barrier, while the latter is facile process with a small barrier of 20 kJ mol À1 and a huge exothermicity of 502 kJ mol À1 .