Theoretical study of synthetic reaction
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Cheng Chen
📂
Article
📅
2000
🏛
John Wiley and Sons
🌐
English
⚖ 222 KB
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Tetrazole (H 2 CN 4 ) and tetrazolate anion (HCN - 4 ) are high-energy compounds with a five-membered ring-type structures, which can be easily synthesized by HCN and HN 3 and by HCN and N - 3 , respectively, in an irreversible reaction. The ab initio methods including MP2/6-31G \* \* , B3LYP/6-31G