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A Quantum-Chemical Investigation on 5,5'-BI(1H-1.2,4-Triazole))
Quantum-Chemical Investigation 5,5'-BI(1H-1.2,4-Triazole))
2010/8/15
The conformational analysis of flexible 5,5'-bi(1H-1,2,4-triazole) molecule containing various reaction centers has been performed by the semiempirical methods MNDO,AM1 and PM3, and the internal rotat...